carbonic acid;[4-(4-chlorophenyl)phenyl]-[(1S,3R)-3-phenylsulfanylcyclopentyl]methanone

C25H23ClO4S — CID 70150180

IUPACcarbonic acid;[4-(4-chlorophenyl)phenyl]-[(1S,3R)-3-phenylsulfanylcyclopentyl]methanone
SMILESO=C(O)O.O=C(c1ccc(-c2ccc(Cl)cc2)cc1)[C@H]1CC[C@@H](Sc2ccccc2)C1
InChIInChI=1S/C24H21ClOS.CH2O3/c25-21-13-10-18(11-14-21)17-6-8-19(9-7-17)24(26)20-12-15-23(16-20)27-22-4-2-1-3-5-22;2-1(3)4/h1-11,13-14,20,23H,12,15-16H2;(H2,2,3,4)/t20-,23+;/m0./s1
InChIKeyFUAKURKSBZZUHY-UULHHVIKSA-N
MW454.98 g/mol
LogP7.37
Rot. Bonds5

About carbonic acid;[4-(4-chlorophenyl)phenyl]-[(1S,3R)-3-phenylsulfanylcyclopentyl]methanone

carbonic acid;[4-(4-chlorophenyl)phenyl]-[(1S,3R)-3-phenylsulfanylcyclopentyl]methanone (PubChem CID 70150180) has the molecular formula C25H23ClO4S and a molecular weight of 454.98 g/mol. Its IUPAC name is carbonic acid;[4-(4-chlorophenyl)phenyl]-[(1S,3R)-3-phenylsulfanylcyclopentyl]methanone.

Molecular Properties

Compound Namecarbonic acid;[4-(4-chlorophenyl)phenyl]-[(1S,3R)-3-phenylsulfanylcyclopentyl]methanone
PubChem CID70150180
Molecular FormulaC25H23ClO4S
Molecular Weight454.98 g/mol
Exact Mass454.10
IUPAC Namecarbonic acid;[4-(4-chlorophenyl)phenyl]-[(1S,3R)-3-phenylsulfanylcyclopentyl]methanone
SMILESO=C(O)O.O=C(c1ccc(-c2ccc(Cl)cc2)cc1)[C@H]1CC[C@@H](Sc2ccccc2)C1
InChIInChI=1S/C24H21ClOS.CH2O3/c25-21-13-10-18(11-14-21)17-6-8-19(9-7-17)24(26)20-12-15-23(16-20)27-22-4-2-1-3-5-22;2-1(3)4/h1-11,13-14,20,23H,12,15-16H2;(H2,2,3,4)/t20-,23+;/m0./s1
InChIKeyFUAKURKSBZZUHY-UULHHVIKSA-N
XLogP7.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;[4-(4-chlorophenyl)phenyl]-[(1S,3R)-3-phenylsulfanylcyclopentyl]methanone?
The IUPAC name of carbonic acid;[4-(4-chlorophenyl)phenyl]-[(1S,3R)-3-phenylsulfanylcyclopentyl]methanone (CID 70150180) is carbonic acid;[4-(4-chlorophenyl)phenyl]-[(1S,3R)-3-phenylsulfanylcyclopentyl]methanone.
What is the SMILES notation for carbonic acid;[4-(4-chlorophenyl)phenyl]-[(1S,3R)-3-phenylsulfanylcyclopentyl]methanone?
The canonical SMILES for carbonic acid;[4-(4-chlorophenyl)phenyl]-[(1S,3R)-3-phenylsulfanylcyclopentyl]methanone is O=C(O)O.O=C(c1ccc(-c2ccc(Cl)cc2)cc1)[C@H]1CC[C@@H](Sc2ccccc2)C1.
What is the InChIKey of carbonic acid;[4-(4-chlorophenyl)phenyl]-[(1S,3R)-3-phenylsulfanylcyclopentyl]methanone?
The InChIKey is FUAKURKSBZZUHY-UULHHVIKSA-N. The full InChI is InChI=1S/C24H21ClOS.CH2O3/c25-21-13-10-18(11-14-21)17-6-8-19(9-7-17)24(26)20-12-15-23(16-20)27-22-4-2-1-3-5-22;2-1(3)4/h1-11,13-14,20,23H,12,15-16H2;(H2,2,3,4)/t20-,23+;/m0./s1.
What are the key properties of carbonic acid;[4-(4-chlorophenyl)phenyl]-[(1S,3R)-3-phenylsulfanylcyclopentyl]methanone?
carbonic acid;[4-(4-chlorophenyl)phenyl]-[(1S,3R)-3-phenylsulfanylcyclopentyl]methanone has a molecular weight of 454.98 g/mol, XLogP of 7.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;[4-(4-chlorophenyl)phenyl]-[(1S,3R)-3-phenylsulfanylcyclopentyl]methanone is sourced from PubChem (CID 70150180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).