3-(4-ethoxy-3-methylphenyl)sulfonylpropan-1-ol

C12H18O4S — CID 116853206

IUPAC3-(4-ethoxy-3-methylphenyl)sulfonylpropan-1-ol
SMILESCCOc1ccc(S(=O)(=O)CCCO)cc1C
InChIInChI=1S/C12H18O4S/c1-3-16-12-6-5-11(9-10(12)2)17(14,15)8-4-7-13/h5-6,9,13H,3-4,7-8H2,1-2H3
InChIKeyVKAUJCSBEAOQLE-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.55
Rot. Bonds6

About 3-(4-ethoxy-3-methylphenyl)sulfonylpropan-1-ol

3-(4-ethoxy-3-methylphenyl)sulfonylpropan-1-ol (PubChem CID 116853206) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 3-(4-ethoxy-3-methylphenyl)sulfonylpropan-1-ol.

Molecular Properties

Compound Name3-(4-ethoxy-3-methylphenyl)sulfonylpropan-1-ol
PubChem CID116853206
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name3-(4-ethoxy-3-methylphenyl)sulfonylpropan-1-ol
SMILESCCOc1ccc(S(=O)(=O)CCCO)cc1C
InChIInChI=1S/C12H18O4S/c1-3-16-12-6-5-11(9-10(12)2)17(14,15)8-4-7-13/h5-6,9,13H,3-4,7-8H2,1-2H3
InChIKeyVKAUJCSBEAOQLE-UHFFFAOYSA-N
XLogP1.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

sodium 4-ethoxy-3-methylbenzenesulfonate
CID 112705045
4-ethoxy-N-(2-hydroxyethyl)-3-methyl-N-propylbenzenesulfonamide
CID 61425664
3-(4-methoxy-3,5-dimethylphenyl)sulfonylpropan-1-ol
CID 116853242
2-[(4-ethoxy-3-methylphenyl)sulfonylamino]propanoic acid
CID 6462452
N-(2,3-dihydroxy-2-methylpropyl)-4-ethoxy-3-methylbenzenesulfonamide
CID 66169279
N-(4-ethoxy-3-methylphenyl)-4-hydroxy-N-methylbutanamide
CID 115162888
3-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]propanoic acid
CID 61010738
[(4-ethoxy-3-methylphenyl)sulfonylamino]thiourea
CID 65214109
N-(3,5-dimethylphenyl)-4-ethoxy-3-methylbenzenesulfonamide
CID 3265391
3-(4-methoxyphenyl)sulfonylpropan-1-ol
CID 18411970
N-(2,6-difluorophenyl)-4-ethoxy-3-methylbenzenesulfonamide
CID 39825088
4-ethoxy-3-methyl-N-(2-methylphenyl)benzenesulfonamide
CID 4214214

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-3-methylphenyl)sulfonylpropan-1-ol?
The IUPAC name of 3-(4-ethoxy-3-methylphenyl)sulfonylpropan-1-ol (CID 116853206) is 3-(4-ethoxy-3-methylphenyl)sulfonylpropan-1-ol.
What is the SMILES notation for 3-(4-ethoxy-3-methylphenyl)sulfonylpropan-1-ol?
The canonical SMILES for 3-(4-ethoxy-3-methylphenyl)sulfonylpropan-1-ol is CCOc1ccc(S(=O)(=O)CCCO)cc1C.
What is the InChIKey of 3-(4-ethoxy-3-methylphenyl)sulfonylpropan-1-ol?
The InChIKey is VKAUJCSBEAOQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-3-16-12-6-5-11(9-10(12)2)17(14,15)8-4-7-13/h5-6,9,13H,3-4,7-8H2,1-2H3.
What are the key properties of 3-(4-ethoxy-3-methylphenyl)sulfonylpropan-1-ol?
3-(4-ethoxy-3-methylphenyl)sulfonylpropan-1-ol has a molecular weight of 258.34 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-3-methylphenyl)sulfonylpropan-1-ol is sourced from PubChem (CID 116853206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).