methyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-methyl-5-oxooxolan-3-yl]acetate

C14H16O6S — CID 10380795

IUPACmethyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-methyl-5-oxooxolan-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COC(=O)[C@@]1(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16O6S/c1-14(21(17,18)11-6-4-3-5-7-11)10(8-12(15)19-2)9-20-13(14)16/h3-7,10H,8-9H2,1-2H3/t10-,14+/m1/s1
InChIKeyUXLZIQUEQYAICN-YGRLFVJLSA-N
MW312.34 g/mol
LogP0.96
Rot. Bonds4

About methyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-methyl-5-oxooxolan-3-yl]acetate

methyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-methyl-5-oxooxolan-3-yl]acetate (PubChem CID 10380795) has the molecular formula C14H16O6S and a molecular weight of 312.34 g/mol. Its IUPAC name is methyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-methyl-5-oxooxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-methyl-5-oxooxolan-3-yl]acetate
PubChem CID10380795
Molecular FormulaC14H16O6S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC Namemethyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-methyl-5-oxooxolan-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COC(=O)[C@@]1(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16O6S/c1-14(21(17,18)11-6-4-3-5-7-11)10(8-12(15)19-2)9-20-13(14)16/h3-7,10H,8-9H2,1-2H3/t10-,14+/m1/s1
InChIKeyUXLZIQUEQYAICN-YGRLFVJLSA-N
XLogP0.96
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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)-5-propyloxolan-2-one
CID 11174418
(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
(1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one
CID 44580282
(1R,5S)-1-(Phenylsulfonyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 11096656
(1S,5R)-1-(benzenesulfonyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 11791241
3-(4-Methylpent-3-enyl)-4-(2-methylprop-1-enyl)-3-phenylsulfanyloxolan-2-one
CID 395711
(4S)-3-(4-fluorophenyl)sulfonyl-4-propyloxolan-2-one
CID 146281493

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-methyl-5-oxooxolan-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-methyl-5-oxooxolan-3-yl]acetate (CID 10380795) is methyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-methyl-5-oxooxolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-methyl-5-oxooxolan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-methyl-5-oxooxolan-3-yl]acetate is COC(=O)C[C@@H]1COC(=O)[C@@]1(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-methyl-5-oxooxolan-3-yl]acetate?
The InChIKey is UXLZIQUEQYAICN-YGRLFVJLSA-N. The full InChI is InChI=1S/C14H16O6S/c1-14(21(17,18)11-6-4-3-5-7-11)10(8-12(15)19-2)9-20-13(14)16/h3-7,10H,8-9H2,1-2H3/t10-,14+/m1/s1.
What are the key properties of methyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-methyl-5-oxooxolan-3-yl]acetate?
methyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-methyl-5-oxooxolan-3-yl]acetate has a molecular weight of 312.34 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-methyl-5-oxooxolan-3-yl]acetate is sourced from PubChem (CID 10380795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).