20-(4-phenylsulfanylphenyl)icosanoic acid

C32H48O2S — CID 173410198

IUPAC20-(4-phenylsulfanylphenyl)icosanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C32H48O2S/c33-32(34)24-20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-21-29-25-27-31(28-26-29)35-30-22-18-16-19-23-30/h16,18-19,22-23,25-28H,1-15,17,20-21,24H2,(H,33,34)
InChIKeyXKCALSOQHJXVMR-UHFFFAOYSA-N
MW496.80 g/mol
LogP10.49
Rot. Bonds22

About 20-(4-phenylsulfanylphenyl)icosanoic acid

20-(4-phenylsulfanylphenyl)icosanoic acid (PubChem CID 173410198) has the molecular formula C32H48O2S and a molecular weight of 496.80 g/mol. Its IUPAC name is 20-(4-phenylsulfanylphenyl)icosanoic acid.

Molecular Properties

Compound Name20-(4-phenylsulfanylphenyl)icosanoic acid
PubChem CID173410198
Molecular FormulaC32H48O2S
Molecular Weight496.80 g/mol
Exact Mass496.34
IUPAC Name20-(4-phenylsulfanylphenyl)icosanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C32H48O2S/c33-32(34)24-20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-21-29-25-27-31(28-26-29)35-30-22-18-16-19-23-30/h16,18-19,22-23,25-28H,1-15,17,20-21,24H2,(H,33,34)
InChIKeyXKCALSOQHJXVMR-UHFFFAOYSA-N
XLogP10.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.80
LogP ≤ 510.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

15-phenylpentadecanoic acid
CID 2737151
sodium;hydride;15-phenylpentadecanoic acid;selane
CID 174846933
sodium;hydride;12-phenyldodecanoic acid;selane
CID 174847736
7-(4-iodophenyl)heptanoic acid
CID 177483295
10-(4-methylphenyl)decanoic acid
CID 54262490
6-(4-fluorophenyl)hexanoic acid
CID 14739735
10-naphthalen-2-yldecanoic acid
CID 21478009
1-octyl-4-phenylsulfanylbenzene;phenylmethanol
CID 143504950
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
diphenylphosphanium;5-phenylpentanoic acid
CID 142371989
11-phenylsulfanylundecanoic acid
CID 4109674

Frequently Asked Questions

What is the IUPAC name of 20-(4-phenylsulfanylphenyl)icosanoic acid?
The IUPAC name of 20-(4-phenylsulfanylphenyl)icosanoic acid (CID 173410198) is 20-(4-phenylsulfanylphenyl)icosanoic acid.
What is the SMILES notation for 20-(4-phenylsulfanylphenyl)icosanoic acid?
The canonical SMILES for 20-(4-phenylsulfanylphenyl)icosanoic acid is O=C(O)CCCCCCCCCCCCCCCCCCCc1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 20-(4-phenylsulfanylphenyl)icosanoic acid?
The InChIKey is XKCALSOQHJXVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O2S/c33-32(34)24-20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-21-29-25-27-31(28-26-29)35-30-22-18-16-19-23-30/h16,18-19,22-23,25-28H,1-15,17,20-21,24H2,(H,33,34).
What are the key properties of 20-(4-phenylsulfanylphenyl)icosanoic acid?
20-(4-phenylsulfanylphenyl)icosanoic acid has a molecular weight of 496.80 g/mol, XLogP of 10.49, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(4-phenylsulfanylphenyl)icosanoic acid is sourced from PubChem (CID 173410198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).