4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid

C16H15FO3S — CID 63099439

IUPAC4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCSc2ccc(F)cc2)cc1
InChIInChI=1S/C16H15FO3S/c17-13-4-8-15(9-5-13)21-11-1-10-20-14-6-2-12(3-7-14)16(18)19/h2-9H,1,10-11H2,(H,18,19)
InChIKeyVJDVOZVBHAVAGD-UHFFFAOYSA-N
MW306.36 g/mol
LogP4.09
Rot. Bonds7

About 4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid

4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid (PubChem CID 63099439) has the molecular formula C16H15FO3S and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid
PubChem CID63099439
Molecular FormulaC16H15FO3S
Molecular Weight306.36 g/mol
Exact Mass306.07
IUPAC Name4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCSc2ccc(F)cc2)cc1
InChIInChI=1S/C16H15FO3S/c17-13-4-8-15(9-5-13)21-11-1-10-20-14-6-2-12(3-7-14)16(18)19/h2-9H,1,10-11H2,(H,18,19)
InChIKeyVJDVOZVBHAVAGD-UHFFFAOYSA-N
XLogP4.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 54.09
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-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
CID 101056117
4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid
CID 20992125
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]benzoic acid
CID 61317623
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid
CID 43238210
4-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]benzoic acid
CID 142221150
cyclopropyl-[4-(3-phenoxypropylsulfanyl)phenyl]methanone
CID 94780031
1-bromo-4-[2-(4-fluorophenyl)sulfanylethoxy]benzene
CID 60623467
4-[2-(4-fluorophenyl)sulfanylethoxy]aniline
CID 43366307
4-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid
CID 28916365
4-(3-cyclopentylsulfanylpropoxy)benzoic acid
CID 63115753

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid?
The IUPAC name of 4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid (CID 63099439) is 4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid.
What is the SMILES notation for 4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid?
The canonical SMILES for 4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid is O=C(O)c1ccc(OCCCSc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid?
The InChIKey is VJDVOZVBHAVAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO3S/c17-13-4-8-15(9-5-13)21-11-1-10-20-14-6-2-12(3-7-14)16(18)19/h2-9H,1,10-11H2,(H,18,19).
What are the key properties of 4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid?
4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid has a molecular weight of 306.36 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid is sourced from PubChem (CID 63099439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).