(3S,4R)-3-(benzenesulfonyl)-4-methyloxolan-2-one

C11H12O4S — CID 11413773

IUPAC(3S,4R)-3-(benzenesulfonyl)-4-methyloxolan-2-one
SMILESC[C@@H]1COC(=O)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12O4S/c1-8-7-15-11(12)10(8)16(13,14)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-,10+/m1/s1
InChIKeyWEMDOCNARJWNDA-SCZZXKLOSA-N
MW240.28 g/mol
LogP1.02
Rot. Bonds2

About (3S,4R)-3-(benzenesulfonyl)-4-methyloxolan-2-one

(3S,4R)-3-(benzenesulfonyl)-4-methyloxolan-2-one (PubChem CID 11413773) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is (3S,4R)-3-(benzenesulfonyl)-4-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-(benzenesulfonyl)-4-methyloxolan-2-one
PubChem CID11413773
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name(3S,4R)-3-(benzenesulfonyl)-4-methyloxolan-2-one
SMILESC[C@@H]1COC(=O)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12O4S/c1-8-7-15-11(12)10(8)16(13,14)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-,10+/m1/s1
InChIKeyWEMDOCNARJWNDA-SCZZXKLOSA-N
XLogP1.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl phenylsulfonyl acetate
CID 555619
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
Sulfone, 2-acetoxypropyl phenyl
CID 538760
3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
Ethyl 3,3-dimethyl-4-oxo-5-(phenylsulfonyl)pentanoate
CID 44437616
Ethyl 2-((phenylsulfonyl)methyl)acrylate
CID 361163
Acetic acid, (p-tolylsulfonyl)-, ethyl ester
CID 76102
Propanoic acid, 2-oxo-3-(phenylsulfonyl)-, ethyl ester
CID 3042010
Ethyl 2-fluoro-2-(phenylsulfonyl)acetate
CID 14064388
Diethyl [2-(phenylthio)ethyl]malonate
CID 73789

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(benzenesulfonyl)-4-methyloxolan-2-one?
The IUPAC name of (3S,4R)-3-(benzenesulfonyl)-4-methyloxolan-2-one (CID 11413773) is (3S,4R)-3-(benzenesulfonyl)-4-methyloxolan-2-one.
What is the SMILES notation for (3S,4R)-3-(benzenesulfonyl)-4-methyloxolan-2-one?
The canonical SMILES for (3S,4R)-3-(benzenesulfonyl)-4-methyloxolan-2-one is C[C@@H]1COC(=O)[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (3S,4R)-3-(benzenesulfonyl)-4-methyloxolan-2-one?
The InChIKey is WEMDOCNARJWNDA-SCZZXKLOSA-N. The full InChI is InChI=1S/C11H12O4S/c1-8-7-15-11(12)10(8)16(13,14)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-,10+/m1/s1.
What are the key properties of (3S,4R)-3-(benzenesulfonyl)-4-methyloxolan-2-one?
(3S,4R)-3-(benzenesulfonyl)-4-methyloxolan-2-one has a molecular weight of 240.28 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(benzenesulfonyl)-4-methyloxolan-2-one is sourced from PubChem (CID 11413773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).