5-(2,3-dihydro-1H-indole-1-sulfonyl)-2-methoxybenzoic acid
Basic information
- CAS
170287-67-9- Standard SMILES
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)O- InChIKey
QRJHADWFWDUEBC-UHFFFAOYSA-N- Molecular formula
- C16H15NO5S
- Average molar mass
- 333.4 g/mol
- Monoisotopic mass
- 333.06709375
Names & identifiers
- Preferred name
- 5-(2,3-dihydro-1H-indole-1-sulfonyl)-2-methoxybenzoic acid
- IUPAC
- 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoic acid
- English name
- 5-(indolin-1-ylsulfonyl)-2-methoxybenzoic acid
- Molecular formula
- C16H15NO5S
- Molecular weight
- 333.36
Names & synonyms
170287-67-95-(2,3-dihydro-1H-indole-1-sulfonyl)-2-methoxybenzoic acidRefChem:529125996-581-15-(2,3-Dihydro-indole-1-sulfonyl)-2-methoxy-benzoic acid5-(indolin-1-ylsulfonyl)-2-methoxybenzoic acidMFCD026587565-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoic acidF0885-0005Cambridge id 6624922Oprea1_515612Oprea1_611963
Show more names
Benzoic acid, 5-[(2,3-dihydro-1H-indol-1-yl)sulfonyl]-2-methoxy-
MLS001210336IFLab1_004208SCHEMBL9048387CHEMBL1385351HMS1423P06HMS2829P20SMSSF-0266944STK806829
Database identifiers
- CAS
170287-67-9- PubChem CID
- 832238
- ChEMBL
CHEMBL1385351- EC Number
- 996-581-1
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 92.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 543
Physicochemical properties
- Boiling point
- 547.6 · 547.6±60.0 °C(Predicted)
- Density
- 1.428 · 1.428±0.06 g/cm3(Predicted)
- pka
- 3.53 · 3.53±0.10(Predicted)
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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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