(3S,4R,5R)-3-(benzenesulfonyl)-4,5-dimethyloxolan-2-one

C12H14O4S — CID 11747170

IUPAC(3S,4R,5R)-3-(benzenesulfonyl)-4,5-dimethyloxolan-2-one
SMILESC[C@H]1[C@H](S(=O)(=O)c2ccccc2)C(=O)O[C@@H]1C
InChIInChI=1S/C12H14O4S/c1-8-9(2)16-12(13)11(8)17(14,15)10-6-4-3-5-7-10/h3-9,11H,1-2H3/t8-,9-,11+/m1/s1
InChIKeyQYGHQSYICADXRP-KKZNHRDASA-N
MW254.31 g/mol
LogP1.41
Rot. Bonds2

About (3S,4R,5R)-3-(benzenesulfonyl)-4,5-dimethyloxolan-2-one

(3S,4R,5R)-3-(benzenesulfonyl)-4,5-dimethyloxolan-2-one (PubChem CID 11747170) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is (3S,4R,5R)-3-(benzenesulfonyl)-4,5-dimethyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-3-(benzenesulfonyl)-4,5-dimethyloxolan-2-one
PubChem CID11747170
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name(3S,4R,5R)-3-(benzenesulfonyl)-4,5-dimethyloxolan-2-one
SMILESC[C@H]1[C@H](S(=O)(=O)c2ccccc2)C(=O)O[C@@H]1C
InChIInChI=1S/C12H14O4S/c1-8-9(2)16-12(13)11(8)17(14,15)10-6-4-3-5-7-10/h3-9,11H,1-2H3/t8-,9-,11+/m1/s1
InChIKeyQYGHQSYICADXRP-KKZNHRDASA-N
XLogP1.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Sulfone, 2-acetoxypropyl phenyl
CID 538760
3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
Ethyl 3,3-dimethyl-4-oxo-5-(phenylsulfonyl)pentanoate
CID 44437616
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 11174418
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(5-Methyl-2-oxooxolan-3-yl) 3-(4-methylphenyl)sulfonylpropanoate
CID 16331380
(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
CID 44580074
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 44580076
(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

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3-(benzenesulfonyl)-4,5-dimethyloxolan-2-one?
The IUPAC name of (3S,4R,5R)-3-(benzenesulfonyl)-4,5-dimethyloxolan-2-one (CID 11747170) is (3S,4R,5R)-3-(benzenesulfonyl)-4,5-dimethyloxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-3-(benzenesulfonyl)-4,5-dimethyloxolan-2-one?
The canonical SMILES for (3S,4R,5R)-3-(benzenesulfonyl)-4,5-dimethyloxolan-2-one is C[C@H]1[C@H](S(=O)(=O)c2ccccc2)C(=O)O[C@@H]1C.
What is the InChIKey of (3S,4R,5R)-3-(benzenesulfonyl)-4,5-dimethyloxolan-2-one?
The InChIKey is QYGHQSYICADXRP-KKZNHRDASA-N. The full InChI is InChI=1S/C12H14O4S/c1-8-9(2)16-12(13)11(8)17(14,15)10-6-4-3-5-7-10/h3-9,11H,1-2H3/t8-,9-,11+/m1/s1.
What are the key properties of (3S,4R,5R)-3-(benzenesulfonyl)-4,5-dimethyloxolan-2-one?
(3S,4R,5R)-3-(benzenesulfonyl)-4,5-dimethyloxolan-2-one has a molecular weight of 254.31 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-(benzenesulfonyl)-4,5-dimethyloxolan-2-one is sourced from PubChem (CID 11747170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).