ethyl (1R,2S,3R)-3-(benzenesulfonyl)-2-methyl-4-methylidenecyclopentane-1-carboxylate

C16H20O4S — CID 15632451

IUPACethyl (1R,2S,3R)-3-(benzenesulfonyl)-2-methyl-4-methylidenecyclopentane-1-carboxylate
SMILESC=C1C[C@@H](C(=O)OCC)[C@H](C)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H20O4S/c1-4-20-16(17)14-10-11(2)15(12(14)3)21(18,19)13-8-6-5-7-9-13/h5-9,12,14-15H,2,4,10H2,1,3H3/t12-,14+,15-/m0/s1
InChIKeyVFTYAMCQIXOYER-CFVMTHIKSA-N
MW308.40 g/mol
LogP2.60
Rot. Bonds4

About ethyl (1R,2S,3R)-3-(benzenesulfonyl)-2-methyl-4-methylidenecyclopentane-1-carboxylate

ethyl (1R,2S,3R)-3-(benzenesulfonyl)-2-methyl-4-methylidenecyclopentane-1-carboxylate (PubChem CID 15632451) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is ethyl (1R,2S,3R)-3-(benzenesulfonyl)-2-methyl-4-methylidenecyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,3R)-3-(benzenesulfonyl)-2-methyl-4-methylidenecyclopentane-1-carboxylate
PubChem CID15632451
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Nameethyl (1R,2S,3R)-3-(benzenesulfonyl)-2-methyl-4-methylidenecyclopentane-1-carboxylate
SMILESC=C1C[C@@H](C(=O)OCC)[C@H](C)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H20O4S/c1-4-20-16(17)14-10-11(2)15(12(14)3)21(18,19)13-8-6-5-7-9-13/h5-9,12,14-15H,2,4,10H2,1,3H3/t12-,14+,15-/m0/s1
InChIKeyVFTYAMCQIXOYER-CFVMTHIKSA-N
XLogP2.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.60
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)-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
Methyl 11-(phenylsulfonyl)undecanoate
CID 229572
5,5-Difluoro-5-(phenylsulfonyl)pentyl cyclohexanecarboxylate
CID 163297687
Ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate
CID 164675596
trans-(2S,3S)-2-(benzenesulfonyl)-3-(2-methoxyethyl)-3-methylcyclopentan-1-one
CID 10913476
Ethyl 3-(4-methylsulfonylphenyl)propanoate
CID 11849413
Ethyl 2-(benzenesulfonyl)octanoate
CID 15323076

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,3R)-3-(benzenesulfonyl)-2-methyl-4-methylidenecyclopentane-1-carboxylate?
The IUPAC name of ethyl (1R,2S,3R)-3-(benzenesulfonyl)-2-methyl-4-methylidenecyclopentane-1-carboxylate (CID 15632451) is ethyl (1R,2S,3R)-3-(benzenesulfonyl)-2-methyl-4-methylidenecyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S,3R)-3-(benzenesulfonyl)-2-methyl-4-methylidenecyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1R,2S,3R)-3-(benzenesulfonyl)-2-methyl-4-methylidenecyclopentane-1-carboxylate is C=C1C[C@@H](C(=O)OCC)[C@H](C)[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (1R,2S,3R)-3-(benzenesulfonyl)-2-methyl-4-methylidenecyclopentane-1-carboxylate?
The InChIKey is VFTYAMCQIXOYER-CFVMTHIKSA-N. The full InChI is InChI=1S/C16H20O4S/c1-4-20-16(17)14-10-11(2)15(12(14)3)21(18,19)13-8-6-5-7-9-13/h5-9,12,14-15H,2,4,10H2,1,3H3/t12-,14+,15-/m0/s1.
What are the key properties of ethyl (1R,2S,3R)-3-(benzenesulfonyl)-2-methyl-4-methylidenecyclopentane-1-carboxylate?
ethyl (1R,2S,3R)-3-(benzenesulfonyl)-2-methyl-4-methylidenecyclopentane-1-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,3R)-3-(benzenesulfonyl)-2-methyl-4-methylidenecyclopentane-1-carboxylate is sourced from PubChem (CID 15632451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).