2-[(4-methylsulfonylphenyl)methyl]naphthalen-1-ol

C18H16O3S — CID 15617894

IUPAC2-[(4-methylsulfonylphenyl)methyl]naphthalen-1-ol
SMILESCS(=O)(=O)c1ccc(Cc2ccc3ccccc3c2O)cc1
InChIInChI=1S/C18H16O3S/c1-22(20,21)16-10-6-13(7-11-16)12-15-9-8-14-4-2-3-5-17(14)18(15)19/h2-11,19H,12H2,1H3
InChIKeyWBSLDVIWBFLMCJ-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.54
Rot. Bonds3

About 2-[(4-methylsulfonylphenyl)methyl]naphthalen-1-ol

2-[(4-methylsulfonylphenyl)methyl]naphthalen-1-ol (PubChem CID 15617894) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[(4-methylsulfonylphenyl)methyl]naphthalen-1-ol.

Molecular Properties

Compound Name2-[(4-methylsulfonylphenyl)methyl]naphthalen-1-ol
PubChem CID15617894
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Name2-[(4-methylsulfonylphenyl)methyl]naphthalen-1-ol
SMILESCS(=O)(=O)c1ccc(Cc2ccc3ccccc3c2O)cc1
InChIInChI=1S/C18H16O3S/c1-22(20,21)16-10-6-13(7-11-16)12-15-9-8-14-4-2-3-5-17(14)18(15)19/h2-11,19H,12H2,1H3
InChIKeyWBSLDVIWBFLMCJ-UHFFFAOYSA-N
XLogP3.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfonylphenyl)methyl]naphthalen-1-ol?
The IUPAC name of 2-[(4-methylsulfonylphenyl)methyl]naphthalen-1-ol (CID 15617894) is 2-[(4-methylsulfonylphenyl)methyl]naphthalen-1-ol.
What is the SMILES notation for 2-[(4-methylsulfonylphenyl)methyl]naphthalen-1-ol?
The canonical SMILES for 2-[(4-methylsulfonylphenyl)methyl]naphthalen-1-ol is CS(=O)(=O)c1ccc(Cc2ccc3ccccc3c2O)cc1.
What is the InChIKey of 2-[(4-methylsulfonylphenyl)methyl]naphthalen-1-ol?
The InChIKey is WBSLDVIWBFLMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3S/c1-22(20,21)16-10-6-13(7-11-16)12-15-9-8-14-4-2-3-5-17(14)18(15)19/h2-11,19H,12H2,1H3.
What are the key properties of 2-[(4-methylsulfonylphenyl)methyl]naphthalen-1-ol?
2-[(4-methylsulfonylphenyl)methyl]naphthalen-1-ol has a molecular weight of 312.39 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfonylphenyl)methyl]naphthalen-1-ol is sourced from PubChem (CID 15617894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).