5-chlorosulfonyl-1-benzothiophene-2-carboxylic acid

C9H5ClO4S2 — CID 98769835

IUPAC5-chlorosulfonyl-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(S(=O)(=O)Cl)ccc2s1
InChIInChI=1S/C9H5ClO4S2/c10-16(13,14)6-1-2-7-5(3-6)4-8(15-7)9(11)12/h1-4H,(H,11,12)
InChIKeySSGORVFTCFCHOI-UHFFFAOYSA-N
MW276.72 g/mol
LogP2.53
Rot. Bonds2

About 5-chlorosulfonyl-1-benzothiophene-2-carboxylic acid

5-chlorosulfonyl-1-benzothiophene-2-carboxylic acid (PubChem CID 98769835) has the molecular formula C9H5ClO4S2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 5-chlorosulfonyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-chlorosulfonyl-1-benzothiophene-2-carboxylic acid
PubChem CID98769835
Molecular FormulaC9H5ClO4S2
Molecular Weight276.72 g/mol
Exact Mass275.93
IUPAC Name5-chlorosulfonyl-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(S(=O)(=O)Cl)ccc2s1
InChIInChI=1S/C9H5ClO4S2/c10-16(13,14)6-1-2-7-5(3-6)4-8(15-7)9(11)12/h1-4H,(H,11,12)
InChIKeySSGORVFTCFCHOI-UHFFFAOYSA-N
XLogP2.53
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 131866422
CID 131866422
thieno[2,3-f][1]benzothiole-2,6-dicarboxylic acid
CID 139034065
5-(bromomethyl)-1-benzothiophene-2-carboxylic acid
CID 19994692
5-isocyano-1-benzothiophene-2-carboxylic acid
CID 18713794
methyl 5-(trifluoromethylsulfonyl)-1-benzothiophene-2-carboxylate
CID 90141281
5-(carbamothioylamino)-1-benzothiophene-2-carboxylic acid
CID 169360015
5-[(4-chlorophenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid
CID 134460866
5-methyl-1-benzothiophene;5-methyl-1-benzothiophene-2-carboxylic acid
CID 160776630
benzamide;1-benzothiophene-2-carboxylic acid
CID 158859851
5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylsulfamoyl]-1-benzothiophene-2-carboxylic acid
CID 146092772
5-[(4-methylphenyl)sulfanylamino]-1-benzothiophene-2-carboxylic acid
CID 134460914
methyl 5-[(4-bromophenyl)sulfonylamino]-1-benzothiophene-2-carboxylate
CID 1479974

Frequently Asked Questions

What is the IUPAC name of 5-chlorosulfonyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-chlorosulfonyl-1-benzothiophene-2-carboxylic acid (CID 98769835) is 5-chlorosulfonyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-chlorosulfonyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-chlorosulfonyl-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2cc(S(=O)(=O)Cl)ccc2s1.
What is the InChIKey of 5-chlorosulfonyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is SSGORVFTCFCHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO4S2/c10-16(13,14)6-1-2-7-5(3-6)4-8(15-7)9(11)12/h1-4H,(H,11,12).
What are the key properties of 5-chlorosulfonyl-1-benzothiophene-2-carboxylic acid?
5-chlorosulfonyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 276.72 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorosulfonyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 98769835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).