5-chlorosulfonyl-4-methoxy-1H-indole-2-carboxylic acid

C10H8ClNO5S — CID 82378257

IUPAC5-chlorosulfonyl-4-methoxy-1H-indole-2-carboxylic acid
SMILESCOc1c(S(=O)(=O)Cl)ccc2[nH]c(C(=O)O)cc12
InChIInChI=1S/C10H8ClNO5S/c1-17-9-5-4-7(10(13)14)12-6(5)2-3-8(9)18(11,15)16/h2-4,12H,1H3,(H,13,14)
InChIKeyGDLHSDSFGQCJNQ-UHFFFAOYSA-N
MW289.70 g/mol
LogP1.80
Rot. Bonds3

About 5-chlorosulfonyl-4-methoxy-1H-indole-2-carboxylic acid

5-chlorosulfonyl-4-methoxy-1H-indole-2-carboxylic acid (PubChem CID 82378257) has the molecular formula C10H8ClNO5S and a molecular weight of 289.70 g/mol. Its IUPAC name is 5-chlorosulfonyl-4-methoxy-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chlorosulfonyl-4-methoxy-1H-indole-2-carboxylic acid
PubChem CID82378257
Molecular FormulaC10H8ClNO5S
Molecular Weight289.70 g/mol
Exact Mass288.98
IUPAC Name5-chlorosulfonyl-4-methoxy-1H-indole-2-carboxylic acid
SMILESCOc1c(S(=O)(=O)Cl)ccc2[nH]c(C(=O)O)cc12
InChIInChI=1S/C10H8ClNO5S/c1-17-9-5-4-7(10(13)14)12-6(5)2-3-8(9)18(11,15)16/h2-4,12H,1H3,(H,13,14)
InChIKeyGDLHSDSFGQCJNQ-UHFFFAOYSA-N
XLogP1.80
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.70
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-5-methyl-1H-indole-2-carboxylic acid
CID 4262975
4-chloro-5,6-dimethoxy-1H-indole-2-carboxylic acid
CID 55250200
3,6-dihydropyrrolo[3,2-e]indole-2-carboxylic acid
CID 54427614
5-chlorosulfonyl-4,7-dimethyl-1H-indole-2-carboxylic acid
CID 82378278
4-chlorosulfonyl-6,7-dimethyl-1H-indole-2-carboxylic acid
CID 82378280
4-ethyl-5-methyl-1H-indole-2-carboxylic acid
CID 21396319
4-methyl-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 69027498
5-amino-4-bromo-1H-indole-2-carboxylic acid
CID 82380856
6-fluoro-4-methoxy-1H-indole-2-carboxylic acid
CID 67227038
butane;6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylic acid
CID 121473005
1-(4-chloro-5-methoxy-1H-indol-2-yl)ethanone
CID 131380189
2-(4-methoxy-2-methyl-1H-indol-5-yl)-2-oxoacetic acid
CID 117337552

Frequently Asked Questions

What is the IUPAC name of 5-chlorosulfonyl-4-methoxy-1H-indole-2-carboxylic acid?
The IUPAC name of 5-chlorosulfonyl-4-methoxy-1H-indole-2-carboxylic acid (CID 82378257) is 5-chlorosulfonyl-4-methoxy-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-chlorosulfonyl-4-methoxy-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-chlorosulfonyl-4-methoxy-1H-indole-2-carboxylic acid is COc1c(S(=O)(=O)Cl)ccc2[nH]c(C(=O)O)cc12.
What is the InChIKey of 5-chlorosulfonyl-4-methoxy-1H-indole-2-carboxylic acid?
The InChIKey is GDLHSDSFGQCJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO5S/c1-17-9-5-4-7(10(13)14)12-6(5)2-3-8(9)18(11,15)16/h2-4,12H,1H3,(H,13,14).
What are the key properties of 5-chlorosulfonyl-4-methoxy-1H-indole-2-carboxylic acid?
5-chlorosulfonyl-4-methoxy-1H-indole-2-carboxylic acid has a molecular weight of 289.70 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorosulfonyl-4-methoxy-1H-indole-2-carboxylic acid is sourced from PubChem (CID 82378257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).