Basic information
- CAS
82495-70-3- Standard SMILES
Cc1ccc(S(=O)(=O)N[C@H](CO)Cc2ccccc2)cc1- InChIKey
QSUGRMCPSKTJTP-HNNXBMFYSA-N- Molecular formula
- C16H19NO3S
- Average molar mass
- 305.4 g/mol
- Monoisotopic mass
- 305.10856464
Names & identifiers
- Preferred name
- (S)-(-)-N-(1-(Hydroxymethyl)-2-phenylethyl)-4-methylbenzenesulfonamide
- IUPAC
- N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
- English name
- (S)-(-)-N-[1-(HYDROXYMETHYL)-2-PHENYLETHYL]-4-METHYLBENZENESULFONAMIDE
- Molecular formula
- C16H19NO3S
- Molecular weight
- 305.39
Names & synonyms
(S)-(-)-N-[1-(Hydroxymethyl)-2-phenylethyl]-4-methylbenzenesulfonamide(S)-(-)-N-(1-(Hydroxymethyl)-2-phenylethyl)-4-methylbenzenesulfonamideRefChem:407716624-617-582495-70-3N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methylbenzenesulfonamideST50319709CHEMBL512453SCHEMBL21808621DTXSID80350878N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methylbenzene-1-sulfonamideAKOS015913204
Show more names
(S)-(-)-N-(1-(hydroxymethyl)-2-phenyl-ethyl)-4-meBenzenesulfonamide, N-[(1S)-1-(hydroxymethyl)-2-phenylethyl]-4-methyl-(S)-(?)-N-[1-(Hydroxymethyl)-2-phenylethyl]-4-methylbenzenesulfonamide(S)-(-)-N-[1-(HYDROXYMETHYL)-2-PHENYLETHYL]-4-METHYLBENZENESULFONAMIDE ISO 9001：2015 REACH
(S)-3-phenyl-2-(tosylamino)propan-1-olDB-075847[(1S)-2-hydroxy-1-benzylethyl][(4-methylphenyl)sulfonyl]amine(S)-(-)-N-[1-(Hydroxymethyl)-2-phenylethyl]-4-methylbenzenesulfonamide, 97%
Database identifiers
- CAS
82495-70-3- PubChem CID
- 688331
- DTXSID
DTXSID80350878- ChEMBL
CHEMBL512453- EC Number
- 624-617-5
- Nikkaji
- J1.478.276A
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 74.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 390
Physicochemical properties
- Melting point
- 63 · 63-67 °C(lit.)
- Boiling point
- 502.3 · 502.3±60.0 °C(Predicted)
- Density
- 1.231 · 1.231±0.06 g/cm3(Predicted)
- pka
- 10.95 · 10.95±0.50(Predicted)
- optical activity
- 22 · [α]22/D 19°, c = 1 in chloroform
- InChI
- 1S/C16H19NO3S/c1-13-7-9-16(10-8-13)21(19,20)17-15(12-18)11-14-5-3-2-4-6-14/h2-10,15,17-18H,11-12H2,1H3/t15-/m0/s1
- InChIKey
- QSUGRMCPSKTJTP-HNNXBMFYSA-N
- SMILES
- Cc1ccc(cc1)S(=O)(=O)N[C@H](CO)Cc2ccccc2
- UNSPSC Code
- 12352002 · 12352002
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Suppliers3 total
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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