2-hydroxy-5-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid

C12H15NO6S — CID 62943562

IUPAC2-hydroxy-5-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
SMILESCc1cc(O)c(C(=O)O)cc1S(=O)(=O)N1CCC(O)C1
InChIInChI=1S/C12H15NO6S/c1-7-4-10(15)9(12(16)17)5-11(7)20(18,19)13-3-2-8(14)6-13/h4-5,8,14-15H,2-3,6H2,1H3,(H,16,17)
InChIKeyLMJFAUOONWTKBB-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.15
Rot. Bonds3

About 2-hydroxy-5-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid

2-hydroxy-5-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid (PubChem CID 62943562) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-hydroxy-5-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
PubChem CID62943562
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name2-hydroxy-5-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
SMILESCc1cc(O)c(C(=O)O)cc1S(=O)(=O)N1CCC(O)C1
InChIInChI=1S/C12H15NO6S/c1-7-4-10(15)9(12(16)17)5-11(7)20(18,19)13-3-2-8(14)6-13/h4-5,8,14-15H,2-3,6H2,1H3,(H,16,17)
InChIKeyLMJFAUOONWTKBB-UHFFFAOYSA-N
XLogP0.15
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid
CID 107215006
1-(4,5-difluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 91604099
2,4-dichloro-5-(3-hydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 62943175
(3R)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 107212055
2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 62941328
1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 55130963
(3R)-1-(5-chloro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291641
1-(5-chloro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 62918645
4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 107215064
2-hydroxy-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid
CID 61409060
(3R)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291101
(3S)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 79031477

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid?
The IUPAC name of 2-hydroxy-5-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid (CID 62943562) is 2-hydroxy-5-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid.
What is the SMILES notation for 2-hydroxy-5-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid?
The canonical SMILES for 2-hydroxy-5-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid is Cc1cc(O)c(C(=O)O)cc1S(=O)(=O)N1CCC(O)C1.
What is the InChIKey of 2-hydroxy-5-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid?
The InChIKey is LMJFAUOONWTKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-7-4-10(15)9(12(16)17)5-11(7)20(18,19)13-3-2-8(14)6-13/h4-5,8,14-15H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 2-hydroxy-5-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid?
2-hydroxy-5-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid has a molecular weight of 301.32 g/mol, XLogP of 0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid is sourced from PubChem (CID 62943562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).