3-hydroxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid

C17H17NO5S — CID 53228964

IUPAC3-hydroxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
SMILESO=C(O)c1cc(O)cc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C17H17NO5S/c19-15-10-13(9-14(11-15)17(20)21)12-3-5-16(6-4-12)24(22,23)18-7-1-2-8-18/h3-6,9-11,19H,1-2,7-8H2,(H,20,21)
InChIKeyGJEDEOOSXBNRJE-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.54
Rot. Bonds4

About 3-hydroxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid

3-hydroxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid (PubChem CID 53228964) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 3-hydroxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid.

Molecular Properties

Compound Name3-hydroxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
PubChem CID53228964
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name3-hydroxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
SMILESO=C(O)c1cc(O)cc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C17H17NO5S/c19-15-10-13(9-14(11-15)17(20)21)12-3-5-16(6-4-12)24(22,23)18-7-1-2-8-18/h3-6,9-11,19H,1-2,7-8H2,(H,20,21)
InChIKeyGJEDEOOSXBNRJE-UHFFFAOYSA-N
XLogP2.54
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid
CID 53229065
3-chloro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid
CID 53229074
3-methoxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
CID 53228977
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
2-(4-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxylic acid
CID 53224682
2-chloro-4-(4-piperidin-1-ylsulfonylphenyl)phenol
CID 53221589
2-hydroxy-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzonitrile
CID 53220260
3-(azepan-1-ylsulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid
CID 56880851
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide
CID 3537523
3-(4-piperidin-1-ylsulfonylphenyl)-N-propan-2-ylbenzamide
CID 46385925
2-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
CID 53218491

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid?
The IUPAC name of 3-hydroxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid (CID 53228964) is 3-hydroxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid.
What is the SMILES notation for 3-hydroxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid?
The canonical SMILES for 3-hydroxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid is O=C(O)c1cc(O)cc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)c1.
What is the InChIKey of 3-hydroxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid?
The InChIKey is GJEDEOOSXBNRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c19-15-10-13(9-14(11-15)17(20)21)12-3-5-16(6-4-12)24(22,23)18-7-1-2-8-18/h3-6,9-11,19H,1-2,7-8H2,(H,20,21).
What are the key properties of 3-hydroxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid?
3-hydroxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid has a molecular weight of 347.39 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid is sourced from PubChem (CID 53228964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).