benzyl 2-[4-(4-chlorophenyl)benzoyl]-5-[(4-methylphenyl)sulfonyloxymethyl]cyclopentane-1-carboxylate

C34H31ClO6S — CID 18345248

IUPACbenzyl 2-[4-(4-chlorophenyl)benzoyl]-5-[(4-methylphenyl)sulfonyloxymethyl]cyclopentane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2CCC(C(=O)c3ccc(-c4ccc(Cl)cc4)cc3)C2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C34H31ClO6S/c1-23-7-18-30(19-8-23)42(38,39)41-22-28-15-20-31(32(28)34(37)40-21-24-5-3-2-4-6-24)33(36)27-11-9-25(10-12-27)26-13-16-29(35)17-14-26/h2-14,16-19,28,31-32H,15,20-22H2,1H3
InChIKeyMJOQHPPIZIOOKG-UHFFFAOYSA-N
MW603.14 g/mol
LogP7.29
Rot. Bonds10

About benzyl 2-[4-(4-chlorophenyl)benzoyl]-5-[(4-methylphenyl)sulfonyloxymethyl]cyclopentane-1-carboxylate

benzyl 2-[4-(4-chlorophenyl)benzoyl]-5-[(4-methylphenyl)sulfonyloxymethyl]cyclopentane-1-carboxylate (PubChem CID 18345248) has the molecular formula C34H31ClO6S and a molecular weight of 603.14 g/mol. Its IUPAC name is benzyl 2-[4-(4-chlorophenyl)benzoyl]-5-[(4-methylphenyl)sulfonyloxymethyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[4-(4-chlorophenyl)benzoyl]-5-[(4-methylphenyl)sulfonyloxymethyl]cyclopentane-1-carboxylate
PubChem CID18345248
Molecular FormulaC34H31ClO6S
Molecular Weight603.14 g/mol
Exact Mass602.15
IUPAC Namebenzyl 2-[4-(4-chlorophenyl)benzoyl]-5-[(4-methylphenyl)sulfonyloxymethyl]cyclopentane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2CCC(C(=O)c3ccc(-c4ccc(Cl)cc4)cc3)C2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C34H31ClO6S/c1-23-7-18-30(19-8-23)42(38,39)41-22-28-15-20-31(32(28)34(37)40-21-24-5-3-2-4-6-24)33(36)27-11-9-25(10-12-27)26-13-16-29(35)17-14-26/h2-14,16-19,28,31-32H,15,20-22H2,1H3
InChIKeyMJOQHPPIZIOOKG-UHFFFAOYSA-N
XLogP7.29
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.14
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate
CID 162108927
benzyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 57030070
benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 171636863
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706
(4-chlorophenyl)methyl 4-methylbenzenesulfonate
CID 13462594
(3R)-3-[4-(4-chlorophenyl)benzoyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 54061204
[(Z)-3-(4-chlorophenyl)-2,3-diphenylprop-2-enyl] 4-methylbenzenesulfonate
CID 5475646
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
[(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
CID 11245935
2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid
CID 22472871
benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid
CID 88501986
[(2R,3S,4R,5S,6S)-3,4,6-trihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122150

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-(4-chlorophenyl)benzoyl]-5-[(4-methylphenyl)sulfonyloxymethyl]cyclopentane-1-carboxylate?
The IUPAC name of benzyl 2-[4-(4-chlorophenyl)benzoyl]-5-[(4-methylphenyl)sulfonyloxymethyl]cyclopentane-1-carboxylate (CID 18345248) is benzyl 2-[4-(4-chlorophenyl)benzoyl]-5-[(4-methylphenyl)sulfonyloxymethyl]cyclopentane-1-carboxylate.
What is the SMILES notation for benzyl 2-[4-(4-chlorophenyl)benzoyl]-5-[(4-methylphenyl)sulfonyloxymethyl]cyclopentane-1-carboxylate?
The canonical SMILES for benzyl 2-[4-(4-chlorophenyl)benzoyl]-5-[(4-methylphenyl)sulfonyloxymethyl]cyclopentane-1-carboxylate is Cc1ccc(S(=O)(=O)OCC2CCC(C(=O)c3ccc(-c4ccc(Cl)cc4)cc3)C2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[4-(4-chlorophenyl)benzoyl]-5-[(4-methylphenyl)sulfonyloxymethyl]cyclopentane-1-carboxylate?
The InChIKey is MJOQHPPIZIOOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClO6S/c1-23-7-18-30(19-8-23)42(38,39)41-22-28-15-20-31(32(28)34(37)40-21-24-5-3-2-4-6-24)33(36)27-11-9-25(10-12-27)26-13-16-29(35)17-14-26/h2-14,16-19,28,31-32H,15,20-22H2,1H3.
What are the key properties of benzyl 2-[4-(4-chlorophenyl)benzoyl]-5-[(4-methylphenyl)sulfonyloxymethyl]cyclopentane-1-carboxylate?
benzyl 2-[4-(4-chlorophenyl)benzoyl]-5-[(4-methylphenyl)sulfonyloxymethyl]cyclopentane-1-carboxylate has a molecular weight of 603.14 g/mol, XLogP of 7.29, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-(4-chlorophenyl)benzoyl]-5-[(4-methylphenyl)sulfonyloxymethyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 18345248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).