1-(phenylsulfonyl)-1H-indole-3-carboxylic acid
Basic information
- CAS
278593-17-2- Standard SMILES
O=C(O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12- InChIKey
ISTBYLZYNVIQFS-UHFFFAOYSA-N- Molecular formula
- C15H11NO4S
- Average molar mass
- 301.3 g/mol
- Monoisotopic mass
- 301.04087883
Names & identifiers
- Preferred name
- 1-(phenylsulfonyl)-1H-indole-3-carboxylic acid
- IUPAC
- 1-(benzenesulfonyl)indole-3-carboxylic acid
- English name
- 1-(PHENYLSULFONYL)-1H-INDOLE-3-CARBOXYLIC ACID
- Molecular formula
- C15H11NO4S
- Molecular weight
- 301.32
Names & synonyms
1-(phenylsulfonyl)-1H-indole-3-carboxylic acid278593-17-21-(benzenesulfonyl)indole-3-carboxylic acidMFCD026820211-(benzenesulfonyl)-1H-indole-3-carboxylic acid1H-Indole-3-carboxylic acid, 1-(phenylsulfonyl)-1-(Phenylsulphonyl)-1H-indole-3-carboxylic acidOprea1_368751AN-989/14381010SCHEMBL948989CHEMBL1213199DTXSID10353034
Show more names
RARECHEM AL BE 13261-PHENYLSULPHONYLINDOLE-3-CARBOXYLIC ACID1-(phenylsulfonyl)-3-indolecarboxylic acid1-(Phenylsulphonyl)indole-3-carboxylicacid97%1-(Phenylsulfonyl)indole-3-carboxylicacid,97%1-(Phenylsulphonyl)indole-3-carboxylic acid 97%
ISTBYLZYNVIQFS-UHFFFAOYSA-NAKOS005257824AB911481-Benzenesulfonylindole-3-carboxylic acidMS-201851-(Phenylsulfonyl)indole-3-carboxylic acidDB-004274CS-0313237
Database identifiers
- CAS
278593-17-2- PubChem CID
- 736484
- DTXSID
DTXSID10353034- ChEMBL
CHEMBL1213199- Nikkaji
- J1.343.174D
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 84.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 492
Physicochemical properties
- Melting point
- 232 °C · 232 °C
- Boiling point
- 570.7 · 570.7±42.0 °C(Predicted)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- storage temp.
- Store at Room Tem.
- pka
- 3.15 · 3.15±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 271 · P271-P280
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
- HS Code
- 2933998090 · 2933998090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P271-P280
Related reactions
9 records
Compound notes
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