2-(4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid

C20H24O3S — CID 23047903

IUPAC2-(4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid
SMILESCOc1ccc(SC(CCCCCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C20H24O3S/c1-23-17-12-14-18(15-13-17)24-19(20(21)22)11-7-3-6-10-16-8-4-2-5-9-16/h2,4-5,8-9,12-15,19H,3,6-7,10-11H2,1H3,(H,21,22)
InChIKeyOUMGICAPRDCRNS-UHFFFAOYSA-N
MW344.48 g/mol
LogP5.04
Rot. Bonds10

About 2-(4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid

2-(4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid (PubChem CID 23047903) has the molecular formula C20H24O3S and a molecular weight of 344.48 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid
PubChem CID23047903
Molecular FormulaC20H24O3S
Molecular Weight344.48 g/mol
Exact Mass344.14
IUPAC Name2-(4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid
SMILESCOc1ccc(SC(CCCCCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C20H24O3S/c1-23-17-12-14-18(15-13-17)24-19(20(21)22)11-7-3-6-10-16-8-4-2-5-9-16/h2,4-5,8-9,12-15,19H,3,6-7,10-11H2,1H3,(H,21,22)
InChIKeyOUMGICAPRDCRNS-UHFFFAOYSA-N
XLogP5.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.48
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-methoxyphenyl)sulfanyloctanoic acid
CID 129386650
4-amino-2-(4-methoxyphenyl)sulfanylbutanoic acid
CID 64695649
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
2-phenylsulfanyltetradecanoic acid
CID 15555175
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
(2R)-2-(4-methoxyphenyl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 94013079
2-phenylsulfanylheptanoic acid
CID 57359587
7-(4-methoxyphenyl)-2-propan-2-ylheptanoic acid
CID 139937457
2-[5-(4-methoxyphenyl)pentyl]octanoic acid
CID 139937458
1-methoxy-4-(3-phenylpropylsulfanyl)benzene;methyl acetate
CID 70396205
2-(8-phenyloctyl)propanedioic acid
CID 20544236
5-(4-methoxyphenyl)-2-phenylpentanoic acid
CID 81008725

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid?
The IUPAC name of 2-(4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid (CID 23047903) is 2-(4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid?
The canonical SMILES for 2-(4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid is COc1ccc(SC(CCCCCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid?
The InChIKey is OUMGICAPRDCRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3S/c1-23-17-12-14-18(15-13-17)24-19(20(21)22)11-7-3-6-10-16-8-4-2-5-9-16/h2,4-5,8-9,12-15,19H,3,6-7,10-11H2,1H3,(H,21,22).
What are the key properties of 2-(4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid?
2-(4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid has a molecular weight of 344.48 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid is sourced from PubChem (CID 23047903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).