cis-ethyl (1R,2R)-1-(benzenesulfonyl)-2-ethenylcyclopentane-1-carboxylate

C16H20O4S — CID 15440527

IUPACcis-ethyl (1R,2R)-1-(benzenesulfonyl)-2-ethenylcyclopentane-1-carboxylate
SMILESC=C[C@H]1CCC[C@@]1(C(=O)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H20O4S/c1-3-13-9-8-12-16(13,15(17)20-4-2)21(18,19)14-10-6-5-7-11-14/h3,5-7,10-11,13H,1,4,8-9,12H2,2H3/t13-,16+/m0/s1
InChIKeyFJFVAVWQGZMTPC-XJKSGUPXSA-N
MW308.40 g/mol
LogP2.75
Rot. Bonds5

About cis-ethyl (1R,2R)-1-(benzenesulfonyl)-2-ethenylcyclopentane-1-carboxylate

cis-ethyl (1R,2R)-1-(benzenesulfonyl)-2-ethenylcyclopentane-1-carboxylate (PubChem CID 15440527) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is cis-ethyl (1R,2R)-1-(benzenesulfonyl)-2-ethenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2R)-1-(benzenesulfonyl)-2-ethenylcyclopentane-1-carboxylate
PubChem CID15440527
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Namecis-ethyl (1R,2R)-1-(benzenesulfonyl)-2-ethenylcyclopentane-1-carboxylate
SMILESC=C[C@H]1CCC[C@@]1(C(=O)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H20O4S/c1-3-13-9-8-12-16(13,15(17)20-4-2)21(18,19)14-10-6-5-7-11-14/h3,5-7,10-11,13H,1,4,8-9,12H2,2H3/t13-,16+/m0/s1
InChIKeyFJFVAVWQGZMTPC-XJKSGUPXSA-N
XLogP2.75
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.75
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
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 44580281
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(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
(1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one
CID 44580282
Methyl 11-(phenylsulfonyl)undecanoate
CID 229572
5,5-Difluoro-5-(phenylsulfonyl)pentyl cyclohexanecarboxylate
CID 163297687
Diethyl 3-(2,2-difluoro-2-(phenylsulfonyl)ethyl)-4-methylcyclopentane-1,1-dicarboxylate
CID 163297761
Methyl 3-(difluoro(phenylsulfonyl)methyl)cyclopentane-1-carboxylate
CID 163297805

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2R)-1-(benzenesulfonyl)-2-ethenylcyclopentane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2R)-1-(benzenesulfonyl)-2-ethenylcyclopentane-1-carboxylate (CID 15440527) is cis-ethyl (1R,2R)-1-(benzenesulfonyl)-2-ethenylcyclopentane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2R)-1-(benzenesulfonyl)-2-ethenylcyclopentane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2R)-1-(benzenesulfonyl)-2-ethenylcyclopentane-1-carboxylate is C=C[C@H]1CCC[C@@]1(C(=O)OCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of cis-ethyl (1R,2R)-1-(benzenesulfonyl)-2-ethenylcyclopentane-1-carboxylate?
The InChIKey is FJFVAVWQGZMTPC-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H20O4S/c1-3-13-9-8-12-16(13,15(17)20-4-2)21(18,19)14-10-6-5-7-11-14/h3,5-7,10-11,13H,1,4,8-9,12H2,2H3/t13-,16+/m0/s1.
What are the key properties of cis-ethyl (1R,2R)-1-(benzenesulfonyl)-2-ethenylcyclopentane-1-carboxylate?
cis-ethyl (1R,2R)-1-(benzenesulfonyl)-2-ethenylcyclopentane-1-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2R)-1-(benzenesulfonyl)-2-ethenylcyclopentane-1-carboxylate is sourced from PubChem (CID 15440527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).