2-[4-(4-chlorophenyl)benzoyl]-5-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid

C27H23ClO5S — CID 22116403

IUPAC2-[4-(4-chlorophenyl)benzoyl]-5-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid
SMILESCOC(=O)c1ccccc1SC1CCC(C(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C1C(=O)O
InChIInChI=1S/C27H23ClO5S/c1-33-27(32)20-4-2-3-5-22(20)34-23-15-14-21(24(23)26(30)31)25(29)18-8-6-16(7-9-18)17-10-12-19(28)13-11-17/h2-13,21,23-24H,14-15H2,1H3,(H,30,31)
InChIKeyJAFDAOUFVMVBNM-UHFFFAOYSA-N
MW495.00 g/mol
LogP6.25
Rot. Bonds7

About 2-[4-(4-chlorophenyl)benzoyl]-5-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid

2-[4-(4-chlorophenyl)benzoyl]-5-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid (PubChem CID 22116403) has the molecular formula C27H23ClO5S and a molecular weight of 495.00 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)benzoyl]-5-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)benzoyl]-5-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid
PubChem CID22116403
Molecular FormulaC27H23ClO5S
Molecular Weight495.00 g/mol
Exact Mass494.10
IUPAC Name2-[4-(4-chlorophenyl)benzoyl]-5-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid
SMILESCOC(=O)c1ccccc1SC1CCC(C(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C1C(=O)O
InChIInChI=1S/C27H23ClO5S/c1-33-27(32)20-4-2-3-5-22(20)34-23-15-14-21(24(23)26(30)31)25(29)18-8-6-16(7-9-18)17-10-12-19(28)13-11-17/h2-13,21,23-24H,14-15H2,1H3,(H,30,31)
InChIKeyJAFDAOUFVMVBNM-UHFFFAOYSA-N
XLogP6.25
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.00
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid
CID 67680161
(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid
CID 54044959
ethane;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid
CID 54044958
2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid
CID 22472871
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
2-[4-(4-chlorophenyl)benzoyl]cyclopentane-1-carboxylic acid
CID 54395284
(1S,2R,3S,4S)-3-[(2-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124581474
3-[4-(4-chlorophenyl)benzoyl]cyclopentane-1-carboxylic acid
CID 57168194
carbonic acid;[4-(4-chlorophenyl)phenyl]-[(1S,3R)-3-phenylsulfanylcyclopentyl]methanone
CID 70150180
benzyl 2-[4-(4-chlorophenyl)benzoyl]-5-[(4-methylphenyl)sulfonyloxymethyl]cyclopentane-1-carboxylate
CID 18345248
2-[4-(4-chlorophenyl)benzoyl]-5-[(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 10389958
[4-(4-chlorophenyl)phenyl]-cyclopropylmethanone
CID 39358836

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)benzoyl]-5-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)benzoyl]-5-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid (CID 22116403) is 2-[4-(4-chlorophenyl)benzoyl]-5-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)benzoyl]-5-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)benzoyl]-5-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid is COC(=O)c1ccccc1SC1CCC(C(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C1C(=O)O.
What is the InChIKey of 2-[4-(4-chlorophenyl)benzoyl]-5-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid?
The InChIKey is JAFDAOUFVMVBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClO5S/c1-33-27(32)20-4-2-3-5-22(20)34-23-15-14-21(24(23)26(30)31)25(29)18-8-6-16(7-9-18)17-10-12-19(28)13-11-17/h2-13,21,23-24H,14-15H2,1H3,(H,30,31).
What are the key properties of 2-[4-(4-chlorophenyl)benzoyl]-5-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid?
2-[4-(4-chlorophenyl)benzoyl]-5-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid has a molecular weight of 495.00 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)benzoyl]-5-(2-methoxycarbonylphenyl)sulfanylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 22116403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).