3-[4-(3,3,3-triphenylpropylsulfanyl)phenyl]propanoic acid

C30H28O2S — CID 15389773

IUPAC3-[4-(3,3,3-triphenylpropylsulfanyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(SCCC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H28O2S/c31-29(32)21-18-24-16-19-28(20-17-24)33-23-22-30(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-17,19-20H,18,21-23H2,(H,31,32)
InChIKeyVFUQLRBEOXIPGY-UHFFFAOYSA-N
MW452.62 g/mol
LogP7.22
Rot. Bonds10

About 3-[4-(3,3,3-triphenylpropylsulfanyl)phenyl]propanoic acid

3-[4-(3,3,3-triphenylpropylsulfanyl)phenyl]propanoic acid (PubChem CID 15389773) has the molecular formula C30H28O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is 3-[4-(3,3,3-triphenylpropylsulfanyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3,3,3-triphenylpropylsulfanyl)phenyl]propanoic acid
PubChem CID15389773
Molecular FormulaC30H28O2S
Molecular Weight452.62 g/mol
Exact Mass452.18
IUPAC Name3-[4-(3,3,3-triphenylpropylsulfanyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(SCCC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H28O2S/c31-29(32)21-18-24-16-19-28(20-17-24)33-23-22-30(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-17,19-20H,18,21-23H2,(H,31,32)
InChIKeyVFUQLRBEOXIPGY-UHFFFAOYSA-N
XLogP7.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 3-[4-(3,3,3-triphenylpropylsulfanyl)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid
CID 64926976
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
lanthanum;3-phenylpropanoic acid
CID 174887955
3-(4-nonylphenyl)sulfanylpropanoic acid
CID 71334384
4-(2-phenylsulfanylethyl)benzoic acid
CID 22986814
phosphane;6,6,6-triphenylhexanoic acid
CID 175595654
4-(3-phenylpropylsulfanyl)benzoic acid
CID 22487003
1,1,1,4-tetraphenylbutan-2-one
CID 140502086
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
3-(4-phenyliodanuidylphenyl)propanoic acid
CID 6400115
11-phenylsulfanylundecanoic acid
CID 4109674
2-[4-(3-amino-3-oxopropyl)sulfanylphenyl]acetic acid
CID 64927564

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,3,3-triphenylpropylsulfanyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(3,3,3-triphenylpropylsulfanyl)phenyl]propanoic acid (CID 15389773) is 3-[4-(3,3,3-triphenylpropylsulfanyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(3,3,3-triphenylpropylsulfanyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(3,3,3-triphenylpropylsulfanyl)phenyl]propanoic acid is O=C(O)CCc1ccc(SCCC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-[4-(3,3,3-triphenylpropylsulfanyl)phenyl]propanoic acid?
The InChIKey is VFUQLRBEOXIPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O2S/c31-29(32)21-18-24-16-19-28(20-17-24)33-23-22-30(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-17,19-20H,18,21-23H2,(H,31,32).
What are the key properties of 3-[4-(3,3,3-triphenylpropylsulfanyl)phenyl]propanoic acid?
3-[4-(3,3,3-triphenylpropylsulfanyl)phenyl]propanoic acid has a molecular weight of 452.62 g/mol, XLogP of 7.22, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,3,3-triphenylpropylsulfanyl)phenyl]propanoic acid is sourced from PubChem (CID 15389773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).