Basic information
- CAS
16346-97-7- Standard SMILES
Cc1cc(S(=O)(=O)c2ccc(O)c(C)c2)ccc1O- InChIKey
XTEGBRKTHOUETR-UHFFFAOYSA-N- Molecular formula
- C14H14O4S
- Average molar mass
- 278.33 g/mol
- Monoisotopic mass
- 278.0612801
Names & identifiers
- Preferred name
- 4,4'-Sulfonylbis(2-methylphenol)
- IUPAC
- 4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol
- English name
- 4,4'-Sulfonylbis(2-methylphenol)
- Molecular formula
- C14H14O4S
- Molecular weight
- 278.32
Names & synonyms
4,4'-Sulfonylbis(2-methylphenol)DTXSID50292796RefChem:506883DTXCID20243937629-429-716346-97-74-(4-hydroxy-3-methylbenzenesulfonyl)-2-methylphenol4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol4,4/'-Sulfonylbis(2-methylphenol)Phenol, 4,4'-sulfonylbis[2-methyl-Topoisomerase II|A-IN-9NSC85582
Show more names
Topoisomerase IIα-IN-93,3'-DIMETHYL-4,4'-DIHYDROXYDIPHENYL SULFONE4,4'-Dihydroxy-3,3'-dimethyl[sulfonylbisbenzene]
4,4'-sulfonyldi-o-cresolNCIOpen2_004823SCHEMBL69907orb3022497SCHEMBL295990834,4 inverted exclamation marka-Sulfonylbis(2-methylphenol)TPL0577XTEGBRKTHOUETR-UHFFFAOYSA-N
Database identifiers
- CAS
16346-97-7- PubChem CID
- 257513
- DTXSID
DTXSID50292796- EC Number
- 629-429-7
- Nikkaji
- J164.213H
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 83 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 368
Physicochemical properties
- Melting point
- 273 · 273-276 °C(lit.)
- Boiling point
- 518.8 · 518.8±50.0 °C(Predicted)
- Density
- 1.343 · 1.343±0.06 g/cm3(Predicted)
- solubility
- DMSO (Slightly), Methanol (Slightly, Heated)
- form
- Solid
- pka
- 7.25 · 7.25±0.20(Predicted)
- color
- Pale Orange to Pale Red
- InChI
- 1S/C14H14O4S/c1-9-7-11(3-5-13(9)15)19(17,18)12-4-6-14(16)10(2)8-12/h3-8,15-16H,1-2H3
- InChIKey
- XTEGBRKTHOUETR-UHFFFAOYSA-N
- SMILES
- Cc1cc(ccc1O)S(=O)(=O)c2ccc(O)c(C)c2
- UNSPSC Code
- 12162002 · 12162002
- NACRES
- 23 · NA.23
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
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 40 reports by companies from 3 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
- 26-36
- 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
Applications
UsesTopoisomerase IIα-IN-9 (NSC85582) is a bisphenol compound that has a moderate inhibitory effect on DNA topoisomerase Topoisomerase II (IC50: 571 μM). Topoisomerase IIα-IN-9 also exhibits a certain cell growth inhibitory effect, with IC50s of 117 μM and 218 μM for K562 and CHO, respectively[1].
Upstream & downstream products
Downstream products
Suppliers16 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
赛纳斯特化学（欢迎点击联系）021-60343070
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Alfa Chemistry1-516-6625404 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…