3-methoxy-3-methyl-2-(4-methylphenyl)sulfonylbutan-2-ol

C13H20O4S — CID 175302251

IUPAC3-methoxy-3-methyl-2-(4-methylphenyl)sulfonylbutan-2-ol
SMILESCOC(C)(C)C(C)(O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H20O4S/c1-10-6-8-11(9-7-10)18(15,16)13(4,14)12(2,3)17-5/h6-9,14H,1-5H3
InChIKeyNZBZAAWWVSVWPV-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.90
Rot. Bonds4

About 3-methoxy-3-methyl-2-(4-methylphenyl)sulfonylbutan-2-ol

3-methoxy-3-methyl-2-(4-methylphenyl)sulfonylbutan-2-ol (PubChem CID 175302251) has the molecular formula C13H20O4S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-methoxy-3-methyl-2-(4-methylphenyl)sulfonylbutan-2-ol.

Molecular Properties

Compound Name3-methoxy-3-methyl-2-(4-methylphenyl)sulfonylbutan-2-ol
PubChem CID175302251
Molecular FormulaC13H20O4S
Molecular Weight272.37 g/mol
Exact Mass272.11
IUPAC Name3-methoxy-3-methyl-2-(4-methylphenyl)sulfonylbutan-2-ol
SMILESCOC(C)(C)C(C)(O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H20O4S/c1-10-6-8-11(9-7-10)18(15,16)13(4,14)12(2,3)17-5/h6-9,14H,1-5H3
InChIKeyNZBZAAWWVSVWPV-UHFFFAOYSA-N
XLogP1.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(1,1-diiodoethylsulfonyl)-4-methylbenzene
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1-(4-methylphenyl)sulfonyl-1-sulfanylbutan-1-ol
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N-(1-methoxy-2-methylpropan-2-yl)-4-methylbenzenesulfonamide
CID 869818
tert-butyl (4-methylphenyl)sulfonylformate
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1-chloro-2-methyl-1-(4-methylphenyl)sulfonylpropan-2-ol
CID 10849115
N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide
CID 118472528
[bis(2-hydroxypropan-2-yl)amino] 4-methylbenzenesulfonate
CID 175056612
4-methylbenzenesulfonic acid;O-methylhydroxylamine
CID 175159751
2-(2-hydroxypropan-2-ylamino)propan-2-ol;4-methylbenzenesulfonic acid
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4-methylbenzenesulfonic acid
CID 157221593

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-methyl-2-(4-methylphenyl)sulfonylbutan-2-ol?
The IUPAC name of 3-methoxy-3-methyl-2-(4-methylphenyl)sulfonylbutan-2-ol (CID 175302251) is 3-methoxy-3-methyl-2-(4-methylphenyl)sulfonylbutan-2-ol.
What is the SMILES notation for 3-methoxy-3-methyl-2-(4-methylphenyl)sulfonylbutan-2-ol?
The canonical SMILES for 3-methoxy-3-methyl-2-(4-methylphenyl)sulfonylbutan-2-ol is COC(C)(C)C(C)(O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-methoxy-3-methyl-2-(4-methylphenyl)sulfonylbutan-2-ol?
The InChIKey is NZBZAAWWVSVWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4S/c1-10-6-8-11(9-7-10)18(15,16)13(4,14)12(2,3)17-5/h6-9,14H,1-5H3.
What are the key properties of 3-methoxy-3-methyl-2-(4-methylphenyl)sulfonylbutan-2-ol?
3-methoxy-3-methyl-2-(4-methylphenyl)sulfonylbutan-2-ol has a molecular weight of 272.37 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-methyl-2-(4-methylphenyl)sulfonylbutan-2-ol is sourced from PubChem (CID 175302251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).