bis(2,2,2-trifluoroethyl) (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate

C25H22F6O8S2 — CID 135061503

IUPACbis(2,2,2-trifluoroethyl) (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OCC(F)(F)F)(C(=O)OCC(F)(F)F)CC1(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H22F6O8S2/c1-2-17-13-22(20(32)38-15-24(26,27)28,21(33)39-16-25(29,30)31)14-23(17,40(34,35)18-9-5-3-6-10-18)41(36,37)19-11-7-4-8-12-19/h2-12,17H,1,13-16H2/t17-/m1/s1
InChIKeySUMWFDBPJNAVCS-QGZVFWFLSA-N
MW628.57 g/mol
LogP4.42
Rot. Bonds9

About bis(2,2,2-trifluoroethyl) (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate

bis(2,2,2-trifluoroethyl) (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate (PubChem CID 135061503) has the molecular formula C25H22F6O8S2 and a molecular weight of 628.57 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl) (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate
PubChem CID135061503
Molecular FormulaC25H22F6O8S2
Molecular Weight628.57 g/mol
Exact Mass628.07
IUPAC Namebis(2,2,2-trifluoroethyl) (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OCC(F)(F)F)(C(=O)OCC(F)(F)F)CC1(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H22F6O8S2/c1-2-17-13-22(20(32)38-15-24(26,27)28,21(33)39-16-25(29,30)31)14-23(17,40(34,35)18-9-5-3-6-10-18)41(36,37)19-11-7-4-8-12-19/h2-12,17H,1,13-16H2/t17-/m1/s1
InChIKeySUMWFDBPJNAVCS-QGZVFWFLSA-N
XLogP4.42
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.57
LogP ≤ 54.42
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

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 (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate
CID 135061513
Bis(2,2,2-trifluoroethyl) 3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate
CID 57412348
Dimethyl 3-phenylsulfanyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376299
cis-dimethyl (3R,4S)-3-(benzenesulfonylmethyl)-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 10479476
cis-dimethyl (3S,4R)-3-(benzenesulfonylmethyl)-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101688253
cis-dimethyl (3R,4S)-3-(benzenesulfonyl)-4-methylcyclopentane-1,1-dicarboxylate
CID 101709870
cis-dimethyl (3S,4R)-3-(benzenesulfonyl)-4-methylcyclopentane-1,1-dicarboxylate
CID 101709871
dimethyl (3S)-3-phenylsulfanyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 102072637

Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethyl) (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate?
The IUPAC name of bis(2,2,2-trifluoroethyl) (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate (CID 135061503) is bis(2,2,2-trifluoroethyl) (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for bis(2,2,2-trifluoroethyl) (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for bis(2,2,2-trifluoroethyl) (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate is C=C[C@@H]1CC(C(=O)OCC(F)(F)F)(C(=O)OCC(F)(F)F)CC1(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of bis(2,2,2-trifluoroethyl) (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate?
The InChIKey is SUMWFDBPJNAVCS-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H22F6O8S2/c1-2-17-13-22(20(32)38-15-24(26,27)28,21(33)39-16-25(29,30)31)14-23(17,40(34,35)18-9-5-3-6-10-18)41(36,37)19-11-7-4-8-12-19/h2-12,17H,1,13-16H2/t17-/m1/s1.
What are the key properties of bis(2,2,2-trifluoroethyl) (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate?
bis(2,2,2-trifluoroethyl) (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate has a molecular weight of 628.57 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethyl) (4S)-3,3-bis(benzenesulfonyl)-4-ethenylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 135061503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).