4-chlorosulfonyl-6,7-dimethyl-1H-indole-2-carboxylic acid

C11H10ClNO4S — CID 82378280

IUPAC4-chlorosulfonyl-6,7-dimethyl-1H-indole-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)Cl)c2cc(C(=O)O)[nH]c2c1C
InChIInChI=1S/C11H10ClNO4S/c1-5-3-9(18(12,16)17)7-4-8(11(14)15)13-10(7)6(5)2/h3-4,13H,1-2H3,(H,14,15)
InChIKeyCSXJPQKTPMPEMB-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.41
Rot. Bonds2

About 4-chlorosulfonyl-6,7-dimethyl-1H-indole-2-carboxylic acid

4-chlorosulfonyl-6,7-dimethyl-1H-indole-2-carboxylic acid (PubChem CID 82378280) has the molecular formula C11H10ClNO4S and a molecular weight of 287.72 g/mol. Its IUPAC name is 4-chlorosulfonyl-6,7-dimethyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4-chlorosulfonyl-6,7-dimethyl-1H-indole-2-carboxylic acid
PubChem CID82378280
Molecular FormulaC11H10ClNO4S
Molecular Weight287.72 g/mol
Exact Mass287.00
IUPAC Name4-chlorosulfonyl-6,7-dimethyl-1H-indole-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)Cl)c2cc(C(=O)O)[nH]c2c1C
InChIInChI=1S/C11H10ClNO4S/c1-5-3-9(18(12,16)17)7-4-8(11(14)15)13-10(7)6(5)2/h3-4,13H,1-2H3,(H,14,15)
InChIKeyCSXJPQKTPMPEMB-UHFFFAOYSA-N
XLogP2.41
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chlorosulfonyl-4,7-dimethyl-1H-indole-2-carboxylic acid
CID 82378278
5-chlorosulfonyl-4-methoxy-1H-indole-2-carboxylic acid
CID 82378257
7-chloro-8-methyl-4-oxo-1H-quinoline-2-carboxylic acid
CID 63376863
3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid
CID 16775741
2,3,5-trimethylbenzenesulfonyl chloride
CID 87650117
4-hydroxy-2,3,5-trimethylbenzenesulfonyl chloride
CID 82912727
5-carbamoyl-2,3-dimethylbenzenesulfonyl chloride
CID 65368231
7-methyl-4-nitro-1H-indole-2-carboxylic acid
CID 44720666
5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoic acid
CID 90044742
7-fluoro-6-methyl-1H-indole-2-carboxylic acid
CID 22338205
6-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid
CID 114517705
7-chloro-6-methyl-4-oxo-1H-quinoline-2-carboxylic acid
CID 22017490

Frequently Asked Questions

What is the IUPAC name of 4-chlorosulfonyl-6,7-dimethyl-1H-indole-2-carboxylic acid?
The IUPAC name of 4-chlorosulfonyl-6,7-dimethyl-1H-indole-2-carboxylic acid (CID 82378280) is 4-chlorosulfonyl-6,7-dimethyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4-chlorosulfonyl-6,7-dimethyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 4-chlorosulfonyl-6,7-dimethyl-1H-indole-2-carboxylic acid is Cc1cc(S(=O)(=O)Cl)c2cc(C(=O)O)[nH]c2c1C.
What is the InChIKey of 4-chlorosulfonyl-6,7-dimethyl-1H-indole-2-carboxylic acid?
The InChIKey is CSXJPQKTPMPEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO4S/c1-5-3-9(18(12,16)17)7-4-8(11(14)15)13-10(7)6(5)2/h3-4,13H,1-2H3,(H,14,15).
What are the key properties of 4-chlorosulfonyl-6,7-dimethyl-1H-indole-2-carboxylic acid?
4-chlorosulfonyl-6,7-dimethyl-1H-indole-2-carboxylic acid has a molecular weight of 287.72 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorosulfonyl-6,7-dimethyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 82378280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).