methyl 3-decyl-5-(4-fluorophenyl)sulfanyl-2-hydroxy-6-phenylbenzoate

C30H35FO3S — CID 46928817

IUPACmethyl 3-decyl-5-(4-fluorophenyl)sulfanyl-2-hydroxy-6-phenylbenzoate
SMILESCCCCCCCCCCc1cc(Sc2ccc(F)cc2)c(-c2ccccc2)c(C(=O)OC)c1O
InChIInChI=1S/C30H35FO3S/c1-3-4-5-6-7-8-9-11-16-23-21-26(35-25-19-17-24(31)18-20-25)27(22-14-12-10-13-15-22)28(29(23)32)30(33)34-2/h10,12-15,17-21,32H,3-9,11,16H2,1-2H3
InChIKeyAVTUYOGGEWKGPF-UHFFFAOYSA-N
MW494.67 g/mol
LogP8.82
Rot. Bonds13

About methyl 3-decyl-5-(4-fluorophenyl)sulfanyl-2-hydroxy-6-phenylbenzoate

methyl 3-decyl-5-(4-fluorophenyl)sulfanyl-2-hydroxy-6-phenylbenzoate (PubChem CID 46928817) has the molecular formula C30H35FO3S and a molecular weight of 494.67 g/mol. Its IUPAC name is methyl 3-decyl-5-(4-fluorophenyl)sulfanyl-2-hydroxy-6-phenylbenzoate.

Molecular Properties

Compound Namemethyl 3-decyl-5-(4-fluorophenyl)sulfanyl-2-hydroxy-6-phenylbenzoate
PubChem CID46928817
Molecular FormulaC30H35FO3S
Molecular Weight494.67 g/mol
Exact Mass494.23
IUPAC Namemethyl 3-decyl-5-(4-fluorophenyl)sulfanyl-2-hydroxy-6-phenylbenzoate
SMILESCCCCCCCCCCc1cc(Sc2ccc(F)cc2)c(-c2ccccc2)c(C(=O)OC)c1O
InChIInChI=1S/C30H35FO3S/c1-3-4-5-6-7-8-9-11-16-23-21-26(35-25-19-17-24(31)18-20-25)27(22-14-12-10-13-15-22)28(29(23)32)30(33)34-2/h10,12-15,17-21,32H,3-9,11,16H2,1-2H3
InChIKeyAVTUYOGGEWKGPF-UHFFFAOYSA-N
XLogP8.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.67
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-hydroxybenzoate
CID 138972632
ethyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-hydroxybenzoate
CID 138973703
prop-2-enyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2-hydroxybenzoate
CID 138973936
Ethyl 2-(4-fluorophenyl)-6-hydroxy-4-phenylbenzoate
CID 15015057
Methyl 3-fluoro-6-hydroxy-2,4-diphenylbenzoate
CID 16216132
Ethyl 2,4-bis(4-fluorophenyl)-6-hydroxybenzoate
CID 71677173
Ethyl 3-fluoro-6-hydroxy-2-(4-methylphenyl)-4-phenylbenzoate
CID 138971887
Ethyl 3-fluoro-6-hydroxy-4-phenyl-2-thiophen-2-ylbenzoate
CID 138972267
Methyl 3-ethyl-5-fluoro-2-hydroxy-4,6-diphenylbenzoate
CID 138973935
Methyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate
CID 25208972
Methyl 5-(benzenesulfonyl)-3-butyl-2-hydroxy-6-methylbenzoate
CID 102035252
Methyl 6-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylbenzoate
CID 102035254

Frequently Asked Questions

What is the IUPAC name of methyl 3-decyl-5-(4-fluorophenyl)sulfanyl-2-hydroxy-6-phenylbenzoate?
The IUPAC name of methyl 3-decyl-5-(4-fluorophenyl)sulfanyl-2-hydroxy-6-phenylbenzoate (CID 46928817) is methyl 3-decyl-5-(4-fluorophenyl)sulfanyl-2-hydroxy-6-phenylbenzoate.
What is the SMILES notation for methyl 3-decyl-5-(4-fluorophenyl)sulfanyl-2-hydroxy-6-phenylbenzoate?
The canonical SMILES for methyl 3-decyl-5-(4-fluorophenyl)sulfanyl-2-hydroxy-6-phenylbenzoate is CCCCCCCCCCc1cc(Sc2ccc(F)cc2)c(-c2ccccc2)c(C(=O)OC)c1O.
What is the InChIKey of methyl 3-decyl-5-(4-fluorophenyl)sulfanyl-2-hydroxy-6-phenylbenzoate?
The InChIKey is AVTUYOGGEWKGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FO3S/c1-3-4-5-6-7-8-9-11-16-23-21-26(35-25-19-17-24(31)18-20-25)27(22-14-12-10-13-15-22)28(29(23)32)30(33)34-2/h10,12-15,17-21,32H,3-9,11,16H2,1-2H3.
What are the key properties of methyl 3-decyl-5-(4-fluorophenyl)sulfanyl-2-hydroxy-6-phenylbenzoate?
methyl 3-decyl-5-(4-fluorophenyl)sulfanyl-2-hydroxy-6-phenylbenzoate has a molecular weight of 494.67 g/mol, XLogP of 8.82, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-decyl-5-(4-fluorophenyl)sulfanyl-2-hydroxy-6-phenylbenzoate is sourced from PubChem (CID 46928817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).