(2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid

C15H22O5S — CID 129382055

IUPAC(2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid
SMILESCCCCCC[C@@H](C(=O)O)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C15H22O5S/c1-3-4-5-6-7-14(15(16)17)21(18,19)13-10-8-12(20-2)9-11-13/h8-11,14H,3-7H2,1-2H3,(H,16,17)/t14-/m0/s1
InChIKeyFRBCJXKXUJEXGO-AWEZNQCLSA-N
MW314.40 g/mol
LogP2.89
Rot. Bonds9

About (2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid

(2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid (PubChem CID 129382055) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is (2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid
PubChem CID129382055
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name(2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid
SMILESCCCCCC[C@@H](C(=O)O)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C15H22O5S/c1-3-4-5-6-7-14(15(16)17)21(18,19)13-10-8-12(20-2)9-11-13/h8-11,14H,3-7H2,1-2H3,(H,16,17)/t14-/m0/s1
InChIKeyFRBCJXKXUJEXGO-AWEZNQCLSA-N
XLogP2.89
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid
CID 18416928
(2R)-2-(4-but-2-ynoxyphenyl)sulfonyloctanoic acid
CID 129382603
2-(3,4-dimethoxyphenyl)sulfonyloctanoic acid;hydroxylamine
CID 70127286
2-[4-(oxan-2-yloxy)phenyl]sulfonyloctanoic acid
CID 18433705
ethyl 2-(4-methoxyphenyl)sulfonylpentanoate
CID 10979504
N-hydroxy-2-(4-pentan-3-yloxyphenyl)sulfonyloctanamide
CID 54510474
7-(4-chlorophenoxy)-2-(4-methylphenyl)sulfonylheptanoic acid
CID 23047726
2-[5-(4-methoxyphenyl)pentyl]octanoic acid
CID 139937458
(2R)-2-(4-methoxyphenyl)sulfanyloctanoic acid
CID 129386650
2-(4-methylphenyl)sulfonyl-8-methylsulfonyloctanoic acid
CID 23181813
2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one
CID 10734330
1-methoxy-4-[1-(4-methoxyphenyl)henicosyl]benzene
CID 168813672

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid?
The IUPAC name of (2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid (CID 129382055) is (2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid.
What is the SMILES notation for (2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid?
The canonical SMILES for (2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid is CCCCCC[C@@H](C(=O)O)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of (2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid?
The InChIKey is FRBCJXKXUJEXGO-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22O5S/c1-3-4-5-6-7-14(15(16)17)21(18,19)13-10-8-12(20-2)9-11-13/h8-11,14H,3-7H2,1-2H3,(H,16,17)/t14-/m0/s1.
What are the key properties of (2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid?
(2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid has a molecular weight of 314.40 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid is sourced from PubChem (CID 129382055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).