1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethanol

C13H13ClO3S — CID 79597388

IUPAC1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethanol
SMILESCS(=O)(=O)CC(O)c1ccc(Cl)c2ccccc12
InChIInChI=1S/C13H13ClO3S/c1-18(16,17)8-13(15)11-6-7-12(14)10-5-3-2-4-9(10)11/h2-7,13,15H,8H2,1H3
InChIKeyVDSBJZUJWBUYES-UHFFFAOYSA-N
MW284.76 g/mol
LogP2.57
Rot. Bonds3

About 1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethanol

1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethanol (PubChem CID 79597388) has the molecular formula C13H13ClO3S and a molecular weight of 284.76 g/mol. Its IUPAC name is 1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethanol.

Molecular Properties

Compound Name1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethanol
PubChem CID79597388
Molecular FormulaC13H13ClO3S
Molecular Weight284.76 g/mol
Exact Mass284.03
IUPAC Name1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethanol
SMILESCS(=O)(=O)CC(O)c1ccc(Cl)c2ccccc12
InChIInChI=1S/C13H13ClO3S/c1-18(16,17)8-13(15)11-6-7-12(14)10-5-3-2-4-9(10)11/h2-7,13,15H,8H2,1H3
InChIKeyVDSBJZUJWBUYES-UHFFFAOYSA-N
XLogP2.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethyl]propan-1-amine
CID 79591684
1-(4-chloronaphthalen-1-yl)nonan-1-ol
CID 79592377
(1S)-1-(4-chloronaphthalen-1-yl)-2-(dimethylamino)ethanol
CID 3246100
(1S)-1-(4-chloronaphthalen-1-yl)ethanol
CID 82758359
1-(4-chloronaphthalen-1-yl)-2-methylsulfonylpropan-1-amine
CID 104518953
1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylsulfonylethanol
CID 106765069
1-(4-chloronaphthalen-1-yl)-N-ethyl-2-methylsulfonylpropan-1-amine
CID 104518952
1-(2,3-dimethylphenyl)-2-methylsulfonylethanol
CID 115601467
(4-chloronaphthalen-1-yl)-(2-methylphenyl)methanol
CID 79597180
1-(4-chloronaphthalen-1-yl)-2,2,2-trifluoroethanol
CID 79597742
4-(4-chloronaphthalen-1-yl)pentanoic acid
CID 113306220
(4-chloronaphthalen-1-yl)-cyclobutylmethanol
CID 79597390

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethanol?
The IUPAC name of 1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethanol (CID 79597388) is 1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethanol.
What is the SMILES notation for 1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethanol?
The canonical SMILES for 1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethanol is CS(=O)(=O)CC(O)c1ccc(Cl)c2ccccc12.
What is the InChIKey of 1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethanol?
The InChIKey is VDSBJZUJWBUYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3S/c1-18(16,17)8-13(15)11-6-7-12(14)10-5-3-2-4-9(10)11/h2-7,13,15H,8H2,1H3.
What are the key properties of 1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethanol?
1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethanol has a molecular weight of 284.76 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethanol is sourced from PubChem (CID 79597388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).