(2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxan-3-one

C13H16O4S — CID 15305658

IUPAC(2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxan-3-one
SMILESC[C@H]1CCC(=O)[C@@H](CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C13H16O4S/c1-10-7-8-12(14)13(17-10)9-18(15,16)11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3/t10-,13+/m0/s1
InChIKeyCIPRZPBGUPAWEH-GXFFZTMASA-N
MW268.33 g/mol
LogP1.60
Rot. Bonds3

About (2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxan-3-one

(2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxan-3-one (PubChem CID 15305658) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is (2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxan-3-one.

Molecular Properties

Compound Name(2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxan-3-one
PubChem CID15305658
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name(2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxan-3-one
SMILESC[C@H]1CCC(=O)[C@@H](CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C13H16O4S/c1-10-7-8-12(14)13(17-10)9-18(15,16)11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3/t10-,13+/m0/s1
InChIKeyCIPRZPBGUPAWEH-GXFFZTMASA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Propanoic acid, 2-oxo-3-(phenylsulfonyl)-, ethyl ester
CID 3042010
2-(Benzenesulfonyl)heptan-3-yl acetate
CID 12776942
Ethyl 2-(benzenesulfonyl)hexanoate
CID 10379154
2-(Benzenesulfonyl)-7-hexyloxepan-3-one
CID 11035149
(5S)-3-(benzenesulfonyl)-5-methyloxolan-2-one
CID 11064511
1-[4-(Benzenesulfonyl)butan-2-yloxy]butan-2-one
CID 11437588
1-(Benzenesulfonyl)-1-methoxy-5-(trimethylsilylmethyl)hex-5-en-2-one
CID 11727958
4-(Benzenesulfonyl)-6-methyloxan-2-one
CID 14056123
4-(Benzenesulfonyl)-6-hexyloxan-2-one
CID 14056124
5-(Benzenesulfonyl)-6-propyloxan-2-one
CID 14291362
5-(Benzenesulfonyl)-6-heptyloxan-2-one
CID 14291364
(6S)-2-(benzenesulfonyl)-6-methyloxane
CID 14934397

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxan-3-one?
The IUPAC name of (2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxan-3-one (CID 15305658) is (2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxan-3-one.
What is the SMILES notation for (2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxan-3-one?
The canonical SMILES for (2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxan-3-one is C[C@H]1CCC(=O)[C@@H](CS(=O)(=O)c2ccccc2)O1.
What is the InChIKey of (2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxan-3-one?
The InChIKey is CIPRZPBGUPAWEH-GXFFZTMASA-N. The full InChI is InChI=1S/C13H16O4S/c1-10-7-8-12(14)13(17-10)9-18(15,16)11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3/t10-,13+/m0/s1.
What are the key properties of (2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxan-3-one?
(2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxan-3-one has a molecular weight of 268.33 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxan-3-one is sourced from PubChem (CID 15305658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).