1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethanol

C14H20O4S — CID 115789637

IUPAC1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethanol
SMILESCS(=O)(=O)c1ccc(C(O)CC2CCOCC2)cc1
InChIInChI=1S/C14H20O4S/c1-19(16,17)13-4-2-12(3-5-13)14(15)10-11-6-8-18-9-7-11/h2-5,11,14-15H,6-10H2,1H3
InChIKeyAQSSBZGLDNXNKQ-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.94
Rot. Bonds4

About 1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethanol

1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethanol (PubChem CID 115789637) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethanol.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethanol
PubChem CID115789637
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethanol
SMILESCS(=O)(=O)c1ccc(C(O)CC2CCOCC2)cc1
InChIInChI=1S/C14H20O4S/c1-19(16,17)13-4-2-12(3-5-13)14(15)10-11-6-8-18-9-7-11/h2-5,11,14-15H,6-10H2,1H3
InChIKeyAQSSBZGLDNXNKQ-UHFFFAOYSA-N
XLogP1.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethanol?
The IUPAC name of 1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethanol (CID 115789637) is 1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethanol.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethanol?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethanol is CS(=O)(=O)c1ccc(C(O)CC2CCOCC2)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethanol?
The InChIKey is AQSSBZGLDNXNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-19(16,17)13-4-2-12(3-5-13)14(15)10-11-6-8-18-9-7-11/h2-5,11,14-15H,6-10H2,1H3.
What are the key properties of 1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethanol?
1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethanol has a molecular weight of 284.38 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethanol is sourced from PubChem (CID 115789637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).