2-hydroxy-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid

C13H17NO6S — CID 61409060

IUPAC2-hydroxy-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid
SMILESCc1cc(O)c(C(=O)O)cc1S(=O)(=O)N1CCCC1CO
InChIInChI=1S/C13H17NO6S/c1-8-5-11(16)10(13(17)18)6-12(8)21(19,20)14-4-2-3-9(14)7-15/h5-6,9,15-16H,2-4,7H2,1H3,(H,17,18)
InChIKeyVLVCEPMRLKCUSU-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.54
Rot. Bonds4

About 2-hydroxy-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid

2-hydroxy-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid (PubChem CID 61409060) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-hydroxy-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid
PubChem CID61409060
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name2-hydroxy-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid
SMILESCc1cc(O)c(C(=O)O)cc1S(=O)(=O)N1CCCC1CO
InChIInChI=1S/C13H17NO6S/c1-8-5-11(16)10(13(17)18)6-12(8)21(19,20)14-4-2-3-9(14)7-15/h5-6,9,15-16H,2-4,7H2,1H3,(H,17,18)
InChIKeyVLVCEPMRLKCUSU-UHFFFAOYSA-N
XLogP0.54
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,5-dibromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 81326897
[(2S)-1-(2-amino-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212326
[(2R)-1-(4-fluoro-2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 103943148
4-[2-(3-hydroxybut-3-enyl)piperidin-1-yl]sulfonyl-2,5-dimethylphenol
CID 143858277
2-hydroxy-5-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
CID 62943562
2-hydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid
CID 107215006
[(2S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 79027928
3-(2-ethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
CID 60973510
[(2S)-1-(4-fluoro-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107328232
[1-[4-(aminomethyl)-2-methylphenyl]sulfonylpiperidin-2-yl]methanol
CID 106996722
3-fluoro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 79186864
3-(2-ethylpyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid
CID 60973394

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid?
The IUPAC name of 2-hydroxy-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid (CID 61409060) is 2-hydroxy-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid.
What is the SMILES notation for 2-hydroxy-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid?
The canonical SMILES for 2-hydroxy-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid is Cc1cc(O)c(C(=O)O)cc1S(=O)(=O)N1CCCC1CO.
What is the InChIKey of 2-hydroxy-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid?
The InChIKey is VLVCEPMRLKCUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-8-5-11(16)10(13(17)18)6-12(8)21(19,20)14-4-2-3-9(14)7-15/h5-6,9,15-16H,2-4,7H2,1H3,(H,17,18).
What are the key properties of 2-hydroxy-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid?
2-hydroxy-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid is sourced from PubChem (CID 61409060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).