cis-dimethyl (3R,4S)-3-(benzenesulfonylmethyl)-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate

C23H26O6S2 — CID 10479476

IUPACcis-dimethyl (3R,4S)-3-(benzenesulfonylmethyl)-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](CSc2ccccc2)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H26O6S2/c1-28-21(24)23(22(25)29-2)13-17(15-30-19-9-5-3-6-10-19)18(14-23)16-31(26,27)20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3/t17-,18+/m1/s1
InChIKeyCNRXOXSCPKZAFP-MSOLQXFVSA-N
MW462.59 g/mol
LogP3.61
Rot. Bonds8

About cis-dimethyl (3R,4S)-3-(benzenesulfonylmethyl)-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate

cis-dimethyl (3R,4S)-3-(benzenesulfonylmethyl)-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 10479476) has the molecular formula C23H26O6S2 and a molecular weight of 462.59 g/mol. Its IUPAC name is cis-dimethyl (3R,4S)-3-(benzenesulfonylmethyl)-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (3R,4S)-3-(benzenesulfonylmethyl)-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
PubChem CID10479476
Molecular FormulaC23H26O6S2
Molecular Weight462.59 g/mol
Exact Mass462.12
IUPAC Namecis-dimethyl (3R,4S)-3-(benzenesulfonylmethyl)-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](CSc2ccccc2)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H26O6S2/c1-28-21(24)23(22(25)29-2)13-17(15-30-19-9-5-3-6-10-19)18(14-23)16-31(26,27)20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3/t17-,18+/m1/s1
InChIKeyCNRXOXSCPKZAFP-MSOLQXFVSA-N
XLogP3.61
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze cis-dimethyl (3R,4S)-3-(benzenesulfonylmethyl)-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2,2,2-trifluoroethyl) (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate
CID 135061503
Diethyl 3-(difluoro(phenylsulfonyl)methyl)cyclopentane-1,1-dicarboxylate
CID 163297668
Diethyl 3-(2,2-difluoro-2-(phenylsulfonyl)ethyl)-4-methylcyclopentane-1,1-dicarboxylate
CID 163297761
Dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376300
dimethyl (3aS,4S)-4,6-bis(benzenesulfonyl)-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394475
Dimethyl 2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 22907685
Dimethyl 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopentane-1,1-dicarboxylate
CID 67806187
Dimethyl 2-[2-(4-fluorophenyl)sulfonyl-1-phenylethyl]propanedioate
CID 69979339
Dimethyl 2,2-bis[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate
CID 46243359
Dimethyl 3-cyano-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376302
Dimethyl 2,2-bis[2-(benzenesulfonyl)buta-2,3-dienyl]propanedioate
CID 101516109
Dimethyl 4-methylidene-2-phenyl-3-phenylsulfanylcyclopentane-1,1-dicarboxylate
CID 134904772

Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (3R,4S)-3-(benzenesulfonylmethyl)-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of cis-dimethyl (3R,4S)-3-(benzenesulfonylmethyl)-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate (CID 10479476) is cis-dimethyl (3R,4S)-3-(benzenesulfonylmethyl)-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for cis-dimethyl (3R,4S)-3-(benzenesulfonylmethyl)-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for cis-dimethyl (3R,4S)-3-(benzenesulfonylmethyl)-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H](CSc2ccccc2)[C@H](CS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of cis-dimethyl (3R,4S)-3-(benzenesulfonylmethyl)-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is CNRXOXSCPKZAFP-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H26O6S2/c1-28-21(24)23(22(25)29-2)13-17(15-30-19-9-5-3-6-10-19)18(14-23)16-31(26,27)20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of cis-dimethyl (3R,4S)-3-(benzenesulfonylmethyl)-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate?
cis-dimethyl (3R,4S)-3-(benzenesulfonylmethyl)-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 462.59 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (3R,4S)-3-(benzenesulfonylmethyl)-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 10479476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).