1-(benzenesulfonyl)-3-chlorosulfonylindole-2-carboxylic acid

C15H10ClNO6S2 — CID 87784362

IUPAC1-(benzenesulfonyl)-3-chlorosulfonylindole-2-carboxylic acid
SMILESO=C(O)c1c(S(=O)(=O)Cl)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H10ClNO6S2/c16-24(20,21)14-11-8-4-5-9-12(11)17(13(14)15(18)19)25(22,23)10-6-2-1-3-7-10/h1-9H,(H,18,19)
InChIKeyMWVCXSPNNDAHIM-UHFFFAOYSA-N
MW399.83 g/mol
LogP2.50
Rot. Bonds4

About 1-(benzenesulfonyl)-3-chlorosulfonylindole-2-carboxylic acid

1-(benzenesulfonyl)-3-chlorosulfonylindole-2-carboxylic acid (PubChem CID 87784362) has the molecular formula C15H10ClNO6S2 and a molecular weight of 399.83 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-chlorosulfonylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-chlorosulfonylindole-2-carboxylic acid
PubChem CID87784362
Molecular FormulaC15H10ClNO6S2
Molecular Weight399.83 g/mol
Exact Mass398.96
IUPAC Name1-(benzenesulfonyl)-3-chlorosulfonylindole-2-carboxylic acid
SMILESO=C(O)c1c(S(=O)(=O)Cl)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H10ClNO6S2/c16-24(20,21)14-11-8-4-5-9-12(11)17(13(14)15(18)19)25(22,23)10-6-2-1-3-7-10/h1-9H,(H,18,19)
InChIKeyMWVCXSPNNDAHIM-UHFFFAOYSA-N
XLogP2.50
TPSA110.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(benzenesulfonyl)-3-chloroindole-2-carboxamide
CID 133055740
[1-(benzenesulfonyl)-3-methylindol-2-yl]-phenylmethanone
CID 10452101
[1-(benzenesulfonyl)-3-chloroindol-2-yl]-pyridin-4-ylmethanone
CID 67035769
1-(benzenesulfonyl)-2-[hydroxy(phenyl)methyl]indole-3-carboxylic acid
CID 143599939
3-(dimethylsulfamoyl)-1H-indole-2-carboxamide;ethane;ethyl 1-(benzenesulfonyl)-3-chlorosulfonylindole-2-carboxylate;ethyl 1-(benzenesulfonyl)-3-(dimethylsulfamoyl)indole-2-carboxylate;methane;N-methylmethanamine
CID 157256453
1-(benzenesulfonyl)-3-iodo-2-methylindole
CID 11538519
1-(benzenesulfonyl)-2,3-bis(chloromethyl)indole
CID 10428188
CID 88904816
CID 88904816
1-(benzenesulfonyl)-3-(methoxymethyl)indole-2-sulfonyl chloride
CID 88924851
4-[1-(benzenesulfonyl)-3-bromoindole-2-carbonyl]pyridine-3-carboxylic acid
CID 51029568
1-(benzenesulfonyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylindole-2-carboxylic acid
CID 69176834
3-hydroxy-1-(4-methylphenyl)sulfonylindole-2-carboxamide
CID 133054783

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-chlorosulfonylindole-2-carboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)-3-chlorosulfonylindole-2-carboxylic acid (CID 87784362) is 1-(benzenesulfonyl)-3-chlorosulfonylindole-2-carboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-3-chlorosulfonylindole-2-carboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)-3-chlorosulfonylindole-2-carboxylic acid is O=C(O)c1c(S(=O)(=O)Cl)c2ccccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-chlorosulfonylindole-2-carboxylic acid?
The InChIKey is MWVCXSPNNDAHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO6S2/c16-24(20,21)14-11-8-4-5-9-12(11)17(13(14)15(18)19)25(22,23)10-6-2-1-3-7-10/h1-9H,(H,18,19).
What are the key properties of 1-(benzenesulfonyl)-3-chlorosulfonylindole-2-carboxylic acid?
1-(benzenesulfonyl)-3-chlorosulfonylindole-2-carboxylic acid has a molecular weight of 399.83 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-chlorosulfonylindole-2-carboxylic acid is sourced from PubChem (CID 87784362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).