ethyl 2-[(1R,2S)-2-(benzenesulfonyl)-2-methylcyclopentyl]acetate

C16H22O4S — CID 11066872

IUPACethyl 2-[(1R,2S)-2-(benzenesulfonyl)-2-methylcyclopentyl]acetate
SMILESCCOC(=O)C[C@H]1CCC[C@]1(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22O4S/c1-3-20-15(17)12-13-8-7-11-16(13,2)21(18,19)14-9-5-4-6-10-14/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3/t13-,16+/m1/s1
InChIKeyFIELGUPULLDJGR-CJNGLKHVSA-N
MW310.42 g/mol
LogP2.97
Rot. Bonds5

About ethyl 2-[(1R,2S)-2-(benzenesulfonyl)-2-methylcyclopentyl]acetate

ethyl 2-[(1R,2S)-2-(benzenesulfonyl)-2-methylcyclopentyl]acetate (PubChem CID 11066872) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is ethyl 2-[(1R,2S)-2-(benzenesulfonyl)-2-methylcyclopentyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2S)-2-(benzenesulfonyl)-2-methylcyclopentyl]acetate
PubChem CID11066872
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Nameethyl 2-[(1R,2S)-2-(benzenesulfonyl)-2-methylcyclopentyl]acetate
SMILESCCOC(=O)C[C@H]1CCC[C@]1(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22O4S/c1-3-20-15(17)12-13-8-7-11-16(13,2)21(18,19)14-9-5-4-6-10-14/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3/t13-,16+/m1/s1
InChIKeyFIELGUPULLDJGR-CJNGLKHVSA-N
XLogP2.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 11394036
(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-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 44580243
(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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2S)-2-(benzenesulfonyl)-2-methylcyclopentyl]acetate?
The IUPAC name of ethyl 2-[(1R,2S)-2-(benzenesulfonyl)-2-methylcyclopentyl]acetate (CID 11066872) is ethyl 2-[(1R,2S)-2-(benzenesulfonyl)-2-methylcyclopentyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2S)-2-(benzenesulfonyl)-2-methylcyclopentyl]acetate?
The canonical SMILES for ethyl 2-[(1R,2S)-2-(benzenesulfonyl)-2-methylcyclopentyl]acetate is CCOC(=O)C[C@H]1CCC[C@]1(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-[(1R,2S)-2-(benzenesulfonyl)-2-methylcyclopentyl]acetate?
The InChIKey is FIELGUPULLDJGR-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H22O4S/c1-3-20-15(17)12-13-8-7-11-16(13,2)21(18,19)14-9-5-4-6-10-14/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3/t13-,16+/m1/s1.
What are the key properties of ethyl 2-[(1R,2S)-2-(benzenesulfonyl)-2-methylcyclopentyl]acetate?
ethyl 2-[(1R,2S)-2-(benzenesulfonyl)-2-methylcyclopentyl]acetate has a molecular weight of 310.42 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2S)-2-(benzenesulfonyl)-2-methylcyclopentyl]acetate is sourced from PubChem (CID 11066872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).