(4S,6S)-2-(benzenesulfonyl)-4,6-dimethyloxane

C13H18O3S — CID 10753455

IUPAC(4S,6S)-2-(benzenesulfonyl)-4,6-dimethyloxane
SMILESC[C@@H]1CC(S(=O)(=O)c2ccccc2)O[C@@H](C)C1
InChIInChI=1S/C13H18O3S/c1-10-8-11(2)16-13(9-10)17(14,15)12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3/t10-,11-,13?/m0/s1
InChIKeyYRADGLNTGJJBFL-WAQLSPKVSA-N
MW254.35 g/mol
LogP2.62
Rot. Bonds2

About (4S,6S)-2-(benzenesulfonyl)-4,6-dimethyloxane

(4S,6S)-2-(benzenesulfonyl)-4,6-dimethyloxane (PubChem CID 10753455) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is (4S,6S)-2-(benzenesulfonyl)-4,6-dimethyloxane.

Molecular Properties

Compound Name(4S,6S)-2-(benzenesulfonyl)-4,6-dimethyloxane
PubChem CID10753455
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name(4S,6S)-2-(benzenesulfonyl)-4,6-dimethyloxane
SMILESC[C@@H]1CC(S(=O)(=O)c2ccccc2)O[C@@H](C)C1
InChIInChI=1S/C13H18O3S/c1-10-8-11(2)16-13(9-10)17(14,15)12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3/t10-,11-,13?/m0/s1
InChIKeyYRADGLNTGJJBFL-WAQLSPKVSA-N
XLogP2.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Sulfonium, dimethyl((tetrahydro-2H-pyran-2-yl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062276
Sulfonium, dimethyl(2-(tetrahydro-2H-pyran-2-yl)ethyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062278
2-(Benzenesulfonyl)-3-propyloxirane
CID 14532897
2-Octoxyethylsulfonylbenzene
CID 44377556
1-Methyl-2-(2-propan-2-yloxyethylsulfonyl)benzene
CID 71981822
2-[2-(Benzenesulfonyl)-1,1-difluoropropyl]-1,4-dioxane
CID 10542679
2-[2-(Benzenesulfonyl)-1,1-difluoropentyl]-1,4-dioxane
CID 10688148
3-[2-(Benzenesulfonyl)-2-fluoroethyl]oxolane
CID 134921093
1-(Benzenesulfinyl)-2-oxaspiro[2.5]octane
CID 298574
4-Methyl-2-(phenylthio)tetrahydro-2H-pyran
CID 361775
(1R)-2-(benzenesulfonyl)-1-cyclohexylethanol
CID 12958388
2-[(Phenylsulfanyl)methyl]oxane
CID 13757446

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-2-(benzenesulfonyl)-4,6-dimethyloxane?
The IUPAC name of (4S,6S)-2-(benzenesulfonyl)-4,6-dimethyloxane (CID 10753455) is (4S,6S)-2-(benzenesulfonyl)-4,6-dimethyloxane.
What is the SMILES notation for (4S,6S)-2-(benzenesulfonyl)-4,6-dimethyloxane?
The canonical SMILES for (4S,6S)-2-(benzenesulfonyl)-4,6-dimethyloxane is C[C@@H]1CC(S(=O)(=O)c2ccccc2)O[C@@H](C)C1.
What is the InChIKey of (4S,6S)-2-(benzenesulfonyl)-4,6-dimethyloxane?
The InChIKey is YRADGLNTGJJBFL-WAQLSPKVSA-N. The full InChI is InChI=1S/C13H18O3S/c1-10-8-11(2)16-13(9-10)17(14,15)12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3/t10-,11-,13?/m0/s1.
What are the key properties of (4S,6S)-2-(benzenesulfonyl)-4,6-dimethyloxane?
(4S,6S)-2-(benzenesulfonyl)-4,6-dimethyloxane has a molecular weight of 254.35 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-2-(benzenesulfonyl)-4,6-dimethyloxane is sourced from PubChem (CID 10753455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).