2-hydroxy-4-(4-methoxyphenyl)sulfonylpentanoic acid

C12H16O6S — CID 70021771

IUPAC2-hydroxy-4-(4-methoxyphenyl)sulfonylpentanoic acid
SMILESCOc1ccc(S(=O)(=O)C(C)CC(O)C(=O)O)cc1
InChIInChI=1S/C12H16O6S/c1-8(7-11(13)12(14)15)19(16,17)10-5-3-9(18-2)4-6-10/h3-6,8,11,13H,7H2,1-2H3,(H,14,15)
InChIKeyJRQPGSVRPDSYNT-UHFFFAOYSA-N
MW288.32 g/mol
LogP0.69
Rot. Bonds6

About 2-hydroxy-4-(4-methoxyphenyl)sulfonylpentanoic acid

2-hydroxy-4-(4-methoxyphenyl)sulfonylpentanoic acid (PubChem CID 70021771) has the molecular formula C12H16O6S and a molecular weight of 288.32 g/mol. Its IUPAC name is 2-hydroxy-4-(4-methoxyphenyl)sulfonylpentanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-(4-methoxyphenyl)sulfonylpentanoic acid
PubChem CID70021771
Molecular FormulaC12H16O6S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name2-hydroxy-4-(4-methoxyphenyl)sulfonylpentanoic acid
SMILESCOc1ccc(S(=O)(=O)C(C)CC(O)C(=O)O)cc1
InChIInChI=1S/C12H16O6S/c1-8(7-11(13)12(14)15)19(16,17)10-5-3-9(18-2)4-6-10/h3-6,8,11,13H,7H2,1-2H3,(H,14,15)
InChIKeyJRQPGSVRPDSYNT-UHFFFAOYSA-N
XLogP0.69
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-(4-methoxyphenyl)sulfonylethanol
CID 95474142
1-(4-methoxyphenyl)sulfonylethanamine
CID 117036167
(2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid
CID 28753247
2-(4-methoxyphenyl)sulfonyl-2-(methylamino)acetic acid
CID 117037884
(2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid
CID 129382055
ethyl 2-(4-methoxyphenyl)sulfonylpentanoate
CID 10979504
3-[(4-methoxyphenyl)sulfonylamino]-2-methylpropanoic acid
CID 54144139
4-(benzenesulfonyl)pentan-2-ol
CID 12920591
2,7-bis(benzenesulfonyl)octane-4,5-diol
CID 86168417
5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoic acid
CID 23047837
(2R)-N-(2-methoxyethyl)-2-(4-methoxyphenyl)sulfonylpropanamide
CID 94027440
2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid
CID 18416928

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(4-methoxyphenyl)sulfonylpentanoic acid?
The IUPAC name of 2-hydroxy-4-(4-methoxyphenyl)sulfonylpentanoic acid (CID 70021771) is 2-hydroxy-4-(4-methoxyphenyl)sulfonylpentanoic acid.
What is the SMILES notation for 2-hydroxy-4-(4-methoxyphenyl)sulfonylpentanoic acid?
The canonical SMILES for 2-hydroxy-4-(4-methoxyphenyl)sulfonylpentanoic acid is COc1ccc(S(=O)(=O)C(C)CC(O)C(=O)O)cc1.
What is the InChIKey of 2-hydroxy-4-(4-methoxyphenyl)sulfonylpentanoic acid?
The InChIKey is JRQPGSVRPDSYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6S/c1-8(7-11(13)12(14)15)19(16,17)10-5-3-9(18-2)4-6-10/h3-6,8,11,13H,7H2,1-2H3,(H,14,15).
What are the key properties of 2-hydroxy-4-(4-methoxyphenyl)sulfonylpentanoic acid?
2-hydroxy-4-(4-methoxyphenyl)sulfonylpentanoic acid has a molecular weight of 288.32 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(4-methoxyphenyl)sulfonylpentanoic acid is sourced from PubChem (CID 70021771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).