5-chloro-3-[[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]sulfonyl]-2-methylbenzoic acid

C13H14ClNO5S — CID 166279422

IUPAC5-chloro-3-[[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]sulfonyl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)N1CC=CC1CO
InChIInChI=1S/C13H14ClNO5S/c1-8-11(13(17)18)5-9(14)6-12(8)21(19,20)15-4-2-3-10(15)7-16/h2-3,5-6,10,16H,4,7H2,1H3,(H,17,18)
InChIKeyXFHNEWUWRLCGNJ-UHFFFAOYSA-N
MW331.78 g/mol
LogP1.27
Rot. Bonds4

About 5-chloro-3-[[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]sulfonyl]-2-methylbenzoic acid

5-chloro-3-[[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]sulfonyl]-2-methylbenzoic acid (PubChem CID 166279422) has the molecular formula C13H14ClNO5S and a molecular weight of 331.78 g/mol. Its IUPAC name is 5-chloro-3-[[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]sulfonyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-chloro-3-[[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]sulfonyl]-2-methylbenzoic acid
PubChem CID166279422
Molecular FormulaC13H14ClNO5S
Molecular Weight331.78 g/mol
Exact Mass331.03
IUPAC Name5-chloro-3-[[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]sulfonyl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)N1CC=CC1CO
InChIInChI=1S/C13H14ClNO5S/c1-8-11(13(17)18)5-9(14)6-12(8)21(19,20)15-4-2-3-10(15)7-16/h2-3,5-6,10,16H,4,7H2,1H3,(H,17,18)
InChIKeyXFHNEWUWRLCGNJ-UHFFFAOYSA-N
XLogP1.27
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-methylbenzoic acid
CID 114408252
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5-chloro-2-methyl-3-morpholin-4-ylsulfonylbenzoic acid
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5-chloro-2-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid
CID 82883111
5-chloro-3-(2-cyclopropylethylsulfonyl)-2-methylbenzoic acid
CID 82891153
5-chloro-3-(2,3-dihydroxypropylsulfonyl)-2-methylbenzoic acid
CID 82891231
3-(azetidin-1-ylsulfonyl)-2,5-dichlorobenzoic acid
CID 43514529
5-chloro-2-methyl-3-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid
CID 103135520
5-chloro-3-[cyclopropyl(propyl)sulfamoyl]-2-methylbenzoic acid
CID 82875154
5-chloro-2-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
CID 82875290
5-chloro-2-methyl-3-(prop-2-ynylsulfamoyl)benzoic acid
CID 82883031
3-but-3-enylsulfonyl-5-chloro-2-methylbenzoic acid
CID 82890388

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]sulfonyl]-2-methylbenzoic acid?
The IUPAC name of 5-chloro-3-[[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]sulfonyl]-2-methylbenzoic acid (CID 166279422) is 5-chloro-3-[[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]sulfonyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-chloro-3-[[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]sulfonyl]-2-methylbenzoic acid?
The canonical SMILES for 5-chloro-3-[[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]sulfonyl]-2-methylbenzoic acid is Cc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)N1CC=CC1CO.
What is the InChIKey of 5-chloro-3-[[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]sulfonyl]-2-methylbenzoic acid?
The InChIKey is XFHNEWUWRLCGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO5S/c1-8-11(13(17)18)5-9(14)6-12(8)21(19,20)15-4-2-3-10(15)7-16/h2-3,5-6,10,16H,4,7H2,1H3,(H,17,18).
What are the key properties of 5-chloro-3-[[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]sulfonyl]-2-methylbenzoic acid?
5-chloro-3-[[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]sulfonyl]-2-methylbenzoic acid has a molecular weight of 331.78 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]sulfonyl]-2-methylbenzoic acid is sourced from PubChem (CID 166279422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).