dimethyl (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate

C23H24O8S2 — CID 135061513

IUPACdimethyl (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)(C(=O)OC)CC1(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H24O8S2/c1-4-17-15-22(20(24)30-2,21(25)31-3)16-23(17,32(26,27)18-11-7-5-8-12-18)33(28,29)19-13-9-6-10-14-19/h4-14,17H,1,15-16H2,2-3H3/t17-/m1/s1
InChIKeyDVUTWFHXSWXLGM-QGZVFWFLSA-N
MW492.57 g/mol
LogP2.56
Rot. Bonds7

About dimethyl (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate

dimethyl (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate (PubChem CID 135061513) has the molecular formula C23H24O8S2 and a molecular weight of 492.57 g/mol. Its IUPAC name is dimethyl (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate
PubChem CID135061513
Molecular FormulaC23H24O8S2
Molecular Weight492.57 g/mol
Exact Mass492.09
IUPAC Namedimethyl (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)(C(=O)OC)CC1(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H24O8S2/c1-4-17-15-22(20(24)30-2,21(25)31-3)16-23(17,32(26,27)18-11-7-5-8-12-18)33(28,29)19-13-9-6-10-14-19/h4-14,17H,1,15-16H2,2-3H3/t17-/m1/s1
InChIKeyDVUTWFHXSWXLGM-QGZVFWFLSA-N
XLogP2.56
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
dimethyl (3aS,4S)-4,6-bis(benzenesulfonyl)-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394475
Dimethyl 2,2-bis[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate
CID 46243359
Dimethyl 2,2-bis[2-(benzenesulfonyl)buta-2,3-dienyl]propanedioate
CID 101516109
trans-dimethyl (2R,3R)-2-(benzenesulfonyl)-3-propan-2-ylcyclopropane-1,1-dicarboxylate
CID 135049919
dimethyl (3R)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-3-propan-2-ylcyclopropane-1,1-dicarboxylate
CID 135061431
methyl (4S)-3,3-bis(benzenesulfonyl)-1-cyano-4-ethenylcyclopentane-1-carboxylate
CID 135061504
Dimethyl 2-[2-(benzenesulfonyl)-1,1-dideuteriobuta-2,3-dienyl]-2-[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate
CID 135063931
Tetramethyl 3,9-bis(benzenesulfonyl)undeca-1,2,9,10-tetraene-4,4,6,6-tetracarboxylate
CID 135064990
Bis(2,2,2-trifluoroethyl) 3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate
CID 57412348
dimethyl 4,6-bis(benzenesulfonyl)-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 496738

Frequently Asked Questions

What is the IUPAC name of dimethyl (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate (CID 135061513) is dimethyl (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate is C=C[C@@H]1CC(C(=O)OC)(C(=O)OC)CC1(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of dimethyl (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate?
The InChIKey is DVUTWFHXSWXLGM-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24O8S2/c1-4-17-15-22(20(24)30-2,21(25)31-3)16-23(17,32(26,27)18-11-7-5-8-12-18)33(28,29)19-13-9-6-10-14-19/h4-14,17H,1,15-16H2,2-3H3/t17-/m1/s1.
What are the key properties of dimethyl (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate?
dimethyl (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate has a molecular weight of 492.57 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 135061513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).