ethyl (1S,2S,3S)-3-(benzenesulfonyl)-4-methylidene-2-phenylcyclopentane-1-carboxylate

C21H22O4S — CID 15632455

IUPACethyl (1S,2S,3S)-3-(benzenesulfonyl)-4-methylidene-2-phenylcyclopentane-1-carboxylate
SMILESC=C1C[C@H](C(=O)OCC)[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H22O4S/c1-3-25-21(22)18-14-15(2)20(19(18)16-10-6-4-7-11-16)26(23,24)17-12-8-5-9-13-17/h4-13,18-20H,2-3,14H2,1H3/t18-,19+,20+/m0/s1
InChIKeyRTYKBQNZISJRIE-XUVXKRRUSA-N
MW370.47 g/mol
LogP3.75
Rot. Bonds5

About ethyl (1S,2S,3S)-3-(benzenesulfonyl)-4-methylidene-2-phenylcyclopentane-1-carboxylate

ethyl (1S,2S,3S)-3-(benzenesulfonyl)-4-methylidene-2-phenylcyclopentane-1-carboxylate (PubChem CID 15632455) has the molecular formula C21H22O4S and a molecular weight of 370.47 g/mol. Its IUPAC name is ethyl (1S,2S,3S)-3-(benzenesulfonyl)-4-methylidene-2-phenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,3S)-3-(benzenesulfonyl)-4-methylidene-2-phenylcyclopentane-1-carboxylate
PubChem CID15632455
Molecular FormulaC21H22O4S
Molecular Weight370.47 g/mol
Exact Mass370.12
IUPAC Nameethyl (1S,2S,3S)-3-(benzenesulfonyl)-4-methylidene-2-phenylcyclopentane-1-carboxylate
SMILESC=C1C[C@H](C(=O)OCC)[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H22O4S/c1-3-25-21(22)18-14-15(2)20(19(18)16-10-6-4-7-11-16)26(23,24)17-12-8-5-9-13-17/h4-13,18-20H,2-3,14H2,1H3/t18-,19+,20+/m0/s1
InChIKeyRTYKBQNZISJRIE-XUVXKRRUSA-N
XLogP3.75
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
CID 19261331
[acetyloxy-[(1S,2R,3S,4S)-3-(benzenesulfonyl)-1,4-dimethyl-7-oxo-5,6-diphenyl-2-bicyclo[2.2.1]hept-5-enyl]methyl] acetate
CID 155566520
trans-Dihydrorofecoxib
CID 44323766
4-(4-methylsulfonylphenyl)-3-phenyl-3H-furan-2-one
CID 69758595
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3R,4S)-4-(4-Methanesulfonyl-phenyl)-3-phenyl-dihydro-furan-2-one
CID 44323830
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
(3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one
CID 44580279
Benzenesulfonyl(4-trifluoromethylphenyl)acetic acid, ethyl ester
CID 6421238
Ethyl 3-fluorophenyl(phenylsulfonyl)acetate
CID 12035732
diethyl (2R,4R,6R,7S)-7-(4-fluorophenyl)-5,5-dioxo-2-phenyl-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-4,6-dicarboxylate
CID 44634102

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,3S)-3-(benzenesulfonyl)-4-methylidene-2-phenylcyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S,2S,3S)-3-(benzenesulfonyl)-4-methylidene-2-phenylcyclopentane-1-carboxylate (CID 15632455) is ethyl (1S,2S,3S)-3-(benzenesulfonyl)-4-methylidene-2-phenylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,3S)-3-(benzenesulfonyl)-4-methylidene-2-phenylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,3S)-3-(benzenesulfonyl)-4-methylidene-2-phenylcyclopentane-1-carboxylate is C=C1C[C@H](C(=O)OCC)[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (1S,2S,3S)-3-(benzenesulfonyl)-4-methylidene-2-phenylcyclopentane-1-carboxylate?
The InChIKey is RTYKBQNZISJRIE-XUVXKRRUSA-N. The full InChI is InChI=1S/C21H22O4S/c1-3-25-21(22)18-14-15(2)20(19(18)16-10-6-4-7-11-16)26(23,24)17-12-8-5-9-13-17/h4-13,18-20H,2-3,14H2,1H3/t18-,19+,20+/m0/s1.
What are the key properties of ethyl (1S,2S,3S)-3-(benzenesulfonyl)-4-methylidene-2-phenylcyclopentane-1-carboxylate?
ethyl (1S,2S,3S)-3-(benzenesulfonyl)-4-methylidene-2-phenylcyclopentane-1-carboxylate has a molecular weight of 370.47 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,3S)-3-(benzenesulfonyl)-4-methylidene-2-phenylcyclopentane-1-carboxylate is sourced from PubChem (CID 15632455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).