7-(4-fluorophenoxy)-2-(4-methylphenyl)sulfanylheptanoic acid

C20H23FO3S — CID 19878707

IUPAC7-(4-fluorophenoxy)-2-(4-methylphenyl)sulfanylheptanoic acid
SMILESCc1ccc(SC(CCCCCOc2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C20H23FO3S/c1-15-6-12-18(13-7-15)25-19(20(22)23)5-3-2-4-14-24-17-10-8-16(21)9-11-17/h6-13,19H,2-5,14H2,1H3,(H,22,23)
InChIKeyVUHBZGLANWKZSU-UHFFFAOYSA-N
MW362.47 g/mol
LogP5.32
Rot. Bonds10

About 7-(4-fluorophenoxy)-2-(4-methylphenyl)sulfanylheptanoic acid

7-(4-fluorophenoxy)-2-(4-methylphenyl)sulfanylheptanoic acid (PubChem CID 19878707) has the molecular formula C20H23FO3S and a molecular weight of 362.47 g/mol. Its IUPAC name is 7-(4-fluorophenoxy)-2-(4-methylphenyl)sulfanylheptanoic acid.

Molecular Properties

Compound Name7-(4-fluorophenoxy)-2-(4-methylphenyl)sulfanylheptanoic acid
PubChem CID19878707
Molecular FormulaC20H23FO3S
Molecular Weight362.47 g/mol
Exact Mass362.14
IUPAC Name7-(4-fluorophenoxy)-2-(4-methylphenyl)sulfanylheptanoic acid
SMILESCc1ccc(SC(CCCCCOc2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C20H23FO3S/c1-15-6-12-18(13-7-15)25-19(20(22)23)5-3-2-4-14-24-17-10-8-16(21)9-11-17/h6-13,19H,2-5,14H2,1H3,(H,22,23)
InChIKeyVUHBZGLANWKZSU-UHFFFAOYSA-N
XLogP5.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.32
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

4-[2-(4-chlorophenoxy)ethoxy]-2-(4-methylphenyl)sulfanylbutanoic acid
CID 19878732
diethyl 2-[5-(4-fluorophenoxy)pentyl]propanedioate
CID 5011278
2-(4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid
CID 23047903
2-hydroxy-5-(4-methylphenoxy)pentanoic acid
CID 69033071
3-amino-2-(4-methylphenyl)sulfanylpropanoic acid
CID 64695641
9-(4-fluorophenoxy)nonanoic acid
CID 66875133
8-(4-chlorophenoxy)-2-(4-methylphenoxy)octanoic acid
CID 19878843
(2S)-N'-[2-(4-fluorophenoxy)acetyl]-2-(4-methylphenyl)sulfanylpropanehydrazide
CID 9428457
2-(4-methylphenyl)sulfanyl-4-[(E)-3-phenylprop-2-enoxy]butanoic acid
CID 67892310
ethyl 2-(4-fluorophenyl)sulfanylpentanoate
CID 79004770
6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid
CID 19878772
ethyl (2R)-2-[4-(4-hexoxyphenyl)phenyl]sulfanylpropanoate
CID 70387437

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenoxy)-2-(4-methylphenyl)sulfanylheptanoic acid?
The IUPAC name of 7-(4-fluorophenoxy)-2-(4-methylphenyl)sulfanylheptanoic acid (CID 19878707) is 7-(4-fluorophenoxy)-2-(4-methylphenyl)sulfanylheptanoic acid.
What is the SMILES notation for 7-(4-fluorophenoxy)-2-(4-methylphenyl)sulfanylheptanoic acid?
The canonical SMILES for 7-(4-fluorophenoxy)-2-(4-methylphenyl)sulfanylheptanoic acid is Cc1ccc(SC(CCCCCOc2ccc(F)cc2)C(=O)O)cc1.
What is the InChIKey of 7-(4-fluorophenoxy)-2-(4-methylphenyl)sulfanylheptanoic acid?
The InChIKey is VUHBZGLANWKZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO3S/c1-15-6-12-18(13-7-15)25-19(20(22)23)5-3-2-4-14-24-17-10-8-16(21)9-11-17/h6-13,19H,2-5,14H2,1H3,(H,22,23).
What are the key properties of 7-(4-fluorophenoxy)-2-(4-methylphenyl)sulfanylheptanoic acid?
7-(4-fluorophenoxy)-2-(4-methylphenyl)sulfanylheptanoic acid has a molecular weight of 362.47 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenoxy)-2-(4-methylphenyl)sulfanylheptanoic acid is sourced from PubChem (CID 19878707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).