3-chloro-6-methyl-2-(4-methyloxan-4-yl)sulfonylphenol

C13H17ClO4S — CID 123960101

IUPAC3-chloro-6-methyl-2-(4-methyloxan-4-yl)sulfonylphenol
SMILESCc1ccc(Cl)c(S(=O)(=O)C2(C)CCOCC2)c1O
InChIInChI=1S/C13H17ClO4S/c1-9-3-4-10(14)12(11(9)15)19(16,17)13(2)5-7-18-8-6-13/h3-4,15H,5-8H2,1-2H3
InChIKeyMRADWHBQJFLBPR-UHFFFAOYSA-N
MW304.79 g/mol
LogP2.70
Rot. Bonds2

About 3-chloro-6-methyl-2-(4-methyloxan-4-yl)sulfonylphenol

3-chloro-6-methyl-2-(4-methyloxan-4-yl)sulfonylphenol (PubChem CID 123960101) has the molecular formula C13H17ClO4S and a molecular weight of 304.79 g/mol. Its IUPAC name is 3-chloro-6-methyl-2-(4-methyloxan-4-yl)sulfonylphenol.

Molecular Properties

Compound Name3-chloro-6-methyl-2-(4-methyloxan-4-yl)sulfonylphenol
PubChem CID123960101
Molecular FormulaC13H17ClO4S
Molecular Weight304.79 g/mol
Exact Mass304.05
IUPAC Name3-chloro-6-methyl-2-(4-methyloxan-4-yl)sulfonylphenol
SMILESCc1ccc(Cl)c(S(=O)(=O)C2(C)CCOCC2)c1O
InChIInChI=1S/C13H17ClO4S/c1-9-3-4-10(14)12(11(9)15)19(16,17)13(2)5-7-18-8-6-13/h3-4,15H,5-8H2,1-2H3
InChIKeyMRADWHBQJFLBPR-UHFFFAOYSA-N
XLogP2.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.79
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methyl-2-(4-methyloxan-4-yl)sulfonylphenol?
The IUPAC name of 3-chloro-6-methyl-2-(4-methyloxan-4-yl)sulfonylphenol (CID 123960101) is 3-chloro-6-methyl-2-(4-methyloxan-4-yl)sulfonylphenol.
What is the SMILES notation for 3-chloro-6-methyl-2-(4-methyloxan-4-yl)sulfonylphenol?
The canonical SMILES for 3-chloro-6-methyl-2-(4-methyloxan-4-yl)sulfonylphenol is Cc1ccc(Cl)c(S(=O)(=O)C2(C)CCOCC2)c1O.
What is the InChIKey of 3-chloro-6-methyl-2-(4-methyloxan-4-yl)sulfonylphenol?
The InChIKey is MRADWHBQJFLBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4S/c1-9-3-4-10(14)12(11(9)15)19(16,17)13(2)5-7-18-8-6-13/h3-4,15H,5-8H2,1-2H3.
What are the key properties of 3-chloro-6-methyl-2-(4-methyloxan-4-yl)sulfonylphenol?
3-chloro-6-methyl-2-(4-methyloxan-4-yl)sulfonylphenol has a molecular weight of 304.79 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methyl-2-(4-methyloxan-4-yl)sulfonylphenol is sourced from PubChem (CID 123960101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).