Basic information
- CAS
1212436-25-3- Standard SMILES
O=C(O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1- InChIKey
BLLKGHBDKCMCSU-LBPRGKRZSA-N- Molecular formula
- C14H13NO4S2
- Average molar mass
- 323.4 g/mol
- Monoisotopic mass
- 323.02860024
Names & identifiers
- Preferred name
- (3S)-2-(thiophene-2-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
- IUPAC
- (3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Names & synonyms
1212436-25-3(3S)-2-(Thiophene-2-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acidRefChem:401220975-545-9(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid(S)-2-(Thiophen-2-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acidEN300-87497(3S)-2-(Thiophene-2-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylicacid
Database identifiers
- CAS
1212436-25-3- PubChem CID
- 712808
- EC Number
- 975-545-9
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 502
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…