(4-methylsulfonylphenyl)-(oxan-3-yl)methanol

C13H18O4S — CID 107139416

IUPAC(4-methylsulfonylphenyl)-(oxan-3-yl)methanol
SMILESCS(=O)(=O)c1ccc(C(O)C2CCCOC2)cc1
InChIInChI=1S/C13H18O4S/c1-18(15,16)12-6-4-10(5-7-12)13(14)11-3-2-8-17-9-11/h4-7,11,13-14H,2-3,8-9H2,1H3
InChIKeyISSJGVSNZVZBJQ-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.55
Rot. Bonds3

About (4-methylsulfonylphenyl)-(oxan-3-yl)methanol

(4-methylsulfonylphenyl)-(oxan-3-yl)methanol (PubChem CID 107139416) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is (4-methylsulfonylphenyl)-(oxan-3-yl)methanol.

Molecular Properties

Compound Name(4-methylsulfonylphenyl)-(oxan-3-yl)methanol
PubChem CID107139416
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name(4-methylsulfonylphenyl)-(oxan-3-yl)methanol
SMILESCS(=O)(=O)c1ccc(C(O)C2CCCOC2)cc1
InChIInChI=1S/C13H18O4S/c1-18(15,16)12-6-4-10(5-7-12)13(14)11-3-2-8-17-9-11/h4-7,11,13-14H,2-3,8-9H2,1H3
InChIKeyISSJGVSNZVZBJQ-UHFFFAOYSA-N
XLogP1.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylphenyl)-(oxan-3-yl)methanol?
The IUPAC name of (4-methylsulfonylphenyl)-(oxan-3-yl)methanol (CID 107139416) is (4-methylsulfonylphenyl)-(oxan-3-yl)methanol.
What is the SMILES notation for (4-methylsulfonylphenyl)-(oxan-3-yl)methanol?
The canonical SMILES for (4-methylsulfonylphenyl)-(oxan-3-yl)methanol is CS(=O)(=O)c1ccc(C(O)C2CCCOC2)cc1.
What is the InChIKey of (4-methylsulfonylphenyl)-(oxan-3-yl)methanol?
The InChIKey is ISSJGVSNZVZBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-18(15,16)12-6-4-10(5-7-12)13(14)11-3-2-8-17-9-11/h4-7,11,13-14H,2-3,8-9H2,1H3.
What are the key properties of (4-methylsulfonylphenyl)-(oxan-3-yl)methanol?
(4-methylsulfonylphenyl)-(oxan-3-yl)methanol has a molecular weight of 270.35 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylphenyl)-(oxan-3-yl)methanol is sourced from PubChem (CID 107139416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).