4-(benzenesulfonyl)-6-methyloxan-3-ol

C12H16O4S — CID 101176023

IUPAC4-(benzenesulfonyl)-6-methyloxan-3-ol
SMILESCC1CC(S(=O)(=O)c2ccccc2)C(O)CO1
InChIInChI=1S/C12H16O4S/c1-9-7-12(11(13)8-16-9)17(14,15)10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3
InChIKeyQAUREPFZJRSOFE-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.00
Rot. Bonds2

About 4-(benzenesulfonyl)-6-methyloxan-3-ol

4-(benzenesulfonyl)-6-methyloxan-3-ol (PubChem CID 101176023) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-6-methyloxan-3-ol.

Molecular Properties

Compound Name4-(benzenesulfonyl)-6-methyloxan-3-ol
PubChem CID101176023
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name4-(benzenesulfonyl)-6-methyloxan-3-ol
SMILESCC1CC(S(=O)(=O)c2ccccc2)C(O)CO1
InChIInChI=1S/C12H16O4S/c1-9-7-12(11(13)8-16-9)17(14,15)10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3
InChIKeyQAUREPFZJRSOFE-UHFFFAOYSA-N
XLogP1.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R,5R)-2-(benzenesulfonyl)-5-methylcyclohexan-1-ol
CID 164781537
cis-(1S,2R)-2-(benzenesulfonyl)cyclohexan-1-ol
CID 11746739
4-(benzenesulfonyl)-6-methyloxan-3-one
CID 101176017
[(1R,2R)-2-methylcyclohexyl]sulfonylbenzene
CID 102011157
(2-methylcyclopentyl)sulfonylbenzene
CID 14669547
(1R,2S,4R)-2-(benzenesulfonyl)-4-tert-butylcyclohexan-1-ol
CID 15444149
2-(benzenesulfonyl)-4-propan-2-ylcyclohexan-1-ol
CID 62917891
2-(benzenesulfonyl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol
CID 62916353
1-[2-(benzenesulfonyl)cyclopropyl]ethanone
CID 24975351
cis-(1S,2R)-2-(benzenesulfonyl)cyclopropan-1-amine
CID 99999285
(3R,4S,6R)-4-(benzenesulfonyl)-3-ethyl-6-methyloxan-3-ol
CID 101176021
3-(benzenesulfonyl)-4-bromooxolane
CID 12543461

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-6-methyloxan-3-ol?
The IUPAC name of 4-(benzenesulfonyl)-6-methyloxan-3-ol (CID 101176023) is 4-(benzenesulfonyl)-6-methyloxan-3-ol.
What is the SMILES notation for 4-(benzenesulfonyl)-6-methyloxan-3-ol?
The canonical SMILES for 4-(benzenesulfonyl)-6-methyloxan-3-ol is CC1CC(S(=O)(=O)c2ccccc2)C(O)CO1.
What is the InChIKey of 4-(benzenesulfonyl)-6-methyloxan-3-ol?
The InChIKey is QAUREPFZJRSOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-9-7-12(11(13)8-16-9)17(14,15)10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-6-methyloxan-3-ol?
4-(benzenesulfonyl)-6-methyloxan-3-ol has a molecular weight of 256.32 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-6-methyloxan-3-ol is sourced from PubChem (CID 101176023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).