4-[4-(4-fluorophenyl)sulfanyl-2-(2,2,2-trichloroethoxycarbonyl)butyl]benzoic acid

C20H18Cl3FO4S — CID 141229641

IUPAC4-[4-(4-fluorophenyl)sulfanyl-2-(2,2,2-trichloroethoxycarbonyl)butyl]benzoic acid
SMILESO=C(O)c1ccc(CC(CCSc2ccc(F)cc2)C(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C20H18Cl3FO4S/c21-20(22,23)12-28-19(27)15(9-10-29-17-7-5-16(24)6-8-17)11-13-1-3-14(4-2-13)18(25)26/h1-8,15H,9-12H2,(H,25,26)
InChIKeyAIIOVWQRIZWPRW-UHFFFAOYSA-N
MW479.78 g/mol
LogP5.78
Rot. Bonds9

About 4-[4-(4-fluorophenyl)sulfanyl-2-(2,2,2-trichloroethoxycarbonyl)butyl]benzoic acid

4-[4-(4-fluorophenyl)sulfanyl-2-(2,2,2-trichloroethoxycarbonyl)butyl]benzoic acid (PubChem CID 141229641) has the molecular formula C20H18Cl3FO4S and a molecular weight of 479.78 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)sulfanyl-2-(2,2,2-trichloroethoxycarbonyl)butyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)sulfanyl-2-(2,2,2-trichloroethoxycarbonyl)butyl]benzoic acid
PubChem CID141229641
Molecular FormulaC20H18Cl3FO4S
Molecular Weight479.78 g/mol
Exact Mass478.00
IUPAC Name4-[4-(4-fluorophenyl)sulfanyl-2-(2,2,2-trichloroethoxycarbonyl)butyl]benzoic acid
SMILESO=C(O)c1ccc(CC(CCSc2ccc(F)cc2)C(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C20H18Cl3FO4S/c21-20(22,23)12-28-19(27)15(9-10-29-17-7-5-16(24)6-8-17)11-13-1-3-14(4-2-13)18(25)26/h1-8,15H,9-12H2,(H,25,26)
InChIKeyAIIOVWQRIZWPRW-UHFFFAOYSA-N
XLogP5.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.78
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-[4-(3-methylbutylsulfanyl)phenyl]prop-1-enyl]benzoic acid
CID 10315224
2-{3-[2-(4-Trifluoromethyl-phenyl)-ethoxycarbonylmethyl]-phenylsulfanylmethyl}-benzoic acid
CID 58119462
2-((2-((5-Methyl-2-(propan-2-yl)cyclohexyl)oxy)-2-oxoethyl)sulfanyl)benzoic acid
CID 3853649
2-(4'-Fluorophenylthio)-4-carboxyphenylacetic acid
CID 13490404
4-(Carboxymethyl)-3-(3-fluorophenyl)sulfanylbenzoic acid
CID 13961637
2-[2-(4-Fluoro-phenyl)-ethylsulfanyl]-3-(4-hydroxymethyl-phenyl)-propionic acid 2,2,2-trichloro-ethyl ester
CID 44185046
3-(4-Carboxymethyl-phenyl)-2-[2-(4-fluoro-phenyl)-ethylsulfanyl]-propionic acid 2,2,2-trichloro-ethyl ester
CID 66864630
4-[2-[2-(4-Fluoro-phenyl)-ethylsulfanyl]-2-(2,2,2-trichloro-ethoxycarbonyl)-ethyl]-benzoic acid
CID 66864823
2-{3-[1-(4-Trifluoromethyl-phenyl)-ethoxycarbonylmethyl]phenylsulfanylmethyl}-benzoic acid
CID 66865279
4-[2-Carboxy-2-[2-(4-fluorophenyl)ethylsulfanyl]ethyl]benzoic acid
CID 68996617
2-[3-(4-Trifluoromethyl-benzyloxycarbonylmethyl)-phenylsulfanylmethyl]-benzoic acid 2,2,2-trichloro-ethyl ester
CID 86650308
2-{4-[2-(4-Trifluoromethyl-phenyl)-acetoxymethyl]phenylsulfanylmethyl}benzoic acid 2,2,2-trichloro-ethyl ester
CID 86650309

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)sulfanyl-2-(2,2,2-trichloroethoxycarbonyl)butyl]benzoic acid?
The IUPAC name of 4-[4-(4-fluorophenyl)sulfanyl-2-(2,2,2-trichloroethoxycarbonyl)butyl]benzoic acid (CID 141229641) is 4-[4-(4-fluorophenyl)sulfanyl-2-(2,2,2-trichloroethoxycarbonyl)butyl]benzoic acid.
What is the SMILES notation for 4-[4-(4-fluorophenyl)sulfanyl-2-(2,2,2-trichloroethoxycarbonyl)butyl]benzoic acid?
The canonical SMILES for 4-[4-(4-fluorophenyl)sulfanyl-2-(2,2,2-trichloroethoxycarbonyl)butyl]benzoic acid is O=C(O)c1ccc(CC(CCSc2ccc(F)cc2)C(=O)OCC(Cl)(Cl)Cl)cc1.
What is the InChIKey of 4-[4-(4-fluorophenyl)sulfanyl-2-(2,2,2-trichloroethoxycarbonyl)butyl]benzoic acid?
The InChIKey is AIIOVWQRIZWPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl3FO4S/c21-20(22,23)12-28-19(27)15(9-10-29-17-7-5-16(24)6-8-17)11-13-1-3-14(4-2-13)18(25)26/h1-8,15H,9-12H2,(H,25,26).
What are the key properties of 4-[4-(4-fluorophenyl)sulfanyl-2-(2,2,2-trichloroethoxycarbonyl)butyl]benzoic acid?
4-[4-(4-fluorophenyl)sulfanyl-2-(2,2,2-trichloroethoxycarbonyl)butyl]benzoic acid has a molecular weight of 479.78 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)sulfanyl-2-(2,2,2-trichloroethoxycarbonyl)butyl]benzoic acid is sourced from PubChem (CID 141229641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).