(5R)-5-(benzenesulfonylmethyl)-3,3-dimethyloxolan-2-one

C13H16O4S — CID 154723088

IUPAC(5R)-5-(benzenesulfonylmethyl)-3,3-dimethyloxolan-2-one
SMILESCC1(C)C[C@H](CS(=O)(=O)c2ccccc2)OC1=O
InChIInChI=1S/C13H16O4S/c1-13(2)8-10(17-12(13)14)9-18(15,16)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1
InChIKeyJZXBNJGJERGKIW-SNVBAGLBSA-N
MW268.33 g/mol
LogP1.80
Rot. Bonds3

About (5R)-5-(benzenesulfonylmethyl)-3,3-dimethyloxolan-2-one

(5R)-5-(benzenesulfonylmethyl)-3,3-dimethyloxolan-2-one (PubChem CID 154723088) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is (5R)-5-(benzenesulfonylmethyl)-3,3-dimethyloxolan-2-one.

Molecular Properties

Compound Name(5R)-5-(benzenesulfonylmethyl)-3,3-dimethyloxolan-2-one
PubChem CID154723088
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name(5R)-5-(benzenesulfonylmethyl)-3,3-dimethyloxolan-2-one
SMILESCC1(C)C[C@H](CS(=O)(=O)c2ccccc2)OC1=O
InChIInChI=1S/C13H16O4S/c1-13(2)8-10(17-12(13)14)9-18(15,16)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1
InChIKeyJZXBNJGJERGKIW-SNVBAGLBSA-N
XLogP1.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.80
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)-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)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(1R,5S)-1-(Phenylsulfonyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 11096656
4-Hexenoic acid, 2-(phenylsulfonyl)-, methyl ester, (E)-
CID 5371576
Methyl 2-(benzenesulfonyl)hept-6-enoate
CID 10924011
(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one
CID 11536147

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(benzenesulfonylmethyl)-3,3-dimethyloxolan-2-one?
The IUPAC name of (5R)-5-(benzenesulfonylmethyl)-3,3-dimethyloxolan-2-one (CID 154723088) is (5R)-5-(benzenesulfonylmethyl)-3,3-dimethyloxolan-2-one.
What is the SMILES notation for (5R)-5-(benzenesulfonylmethyl)-3,3-dimethyloxolan-2-one?
The canonical SMILES for (5R)-5-(benzenesulfonylmethyl)-3,3-dimethyloxolan-2-one is CC1(C)C[C@H](CS(=O)(=O)c2ccccc2)OC1=O.
What is the InChIKey of (5R)-5-(benzenesulfonylmethyl)-3,3-dimethyloxolan-2-one?
The InChIKey is JZXBNJGJERGKIW-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16O4S/c1-13(2)8-10(17-12(13)14)9-18(15,16)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1.
What are the key properties of (5R)-5-(benzenesulfonylmethyl)-3,3-dimethyloxolan-2-one?
(5R)-5-(benzenesulfonylmethyl)-3,3-dimethyloxolan-2-one has a molecular weight of 268.33 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(benzenesulfonylmethyl)-3,3-dimethyloxolan-2-one is sourced from PubChem (CID 154723088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).