2-methyl-6-methylsulfonylnaphthalene-1,3-diol

C12H12O4S — CID 174311732

IUPAC2-methyl-6-methylsulfonylnaphthalene-1,3-diol
SMILESCc1c(O)cc2cc(S(C)(=O)=O)ccc2c1O
InChIInChI=1S/C12H12O4S/c1-7-11(13)6-8-5-9(17(2,15)16)3-4-10(8)12(7)14/h3-6,13-14H,1-2H3
InChIKeyAWRRIZMYIRNFNR-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.96
Rot. Bonds1

About 2-methyl-6-methylsulfonylnaphthalene-1,3-diol

2-methyl-6-methylsulfonylnaphthalene-1,3-diol (PubChem CID 174311732) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-methyl-6-methylsulfonylnaphthalene-1,3-diol.

Molecular Properties

Compound Name2-methyl-6-methylsulfonylnaphthalene-1,3-diol
PubChem CID174311732
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name2-methyl-6-methylsulfonylnaphthalene-1,3-diol
SMILESCc1c(O)cc2cc(S(C)(=O)=O)ccc2c1O
InChIInChI=1S/C12H12O4S/c1-7-11(13)6-8-5-9(17(2,15)16)3-4-10(8)12(7)14/h3-6,13-14H,1-2H3
InChIKeyAWRRIZMYIRNFNR-UHFFFAOYSA-N
XLogP1.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-methylsulfonylnaphthalene-1,3-diol?
The IUPAC name of 2-methyl-6-methylsulfonylnaphthalene-1,3-diol (CID 174311732) is 2-methyl-6-methylsulfonylnaphthalene-1,3-diol.
What is the SMILES notation for 2-methyl-6-methylsulfonylnaphthalene-1,3-diol?
The canonical SMILES for 2-methyl-6-methylsulfonylnaphthalene-1,3-diol is Cc1c(O)cc2cc(S(C)(=O)=O)ccc2c1O.
What is the InChIKey of 2-methyl-6-methylsulfonylnaphthalene-1,3-diol?
The InChIKey is AWRRIZMYIRNFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S/c1-7-11(13)6-8-5-9(17(2,15)16)3-4-10(8)12(7)14/h3-6,13-14H,1-2H3.
What are the key properties of 2-methyl-6-methylsulfonylnaphthalene-1,3-diol?
2-methyl-6-methylsulfonylnaphthalene-1,3-diol has a molecular weight of 252.29 g/mol, XLogP of 1.96, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-methylsulfonylnaphthalene-1,3-diol is sourced from PubChem (CID 174311732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).