3-chloro-2-[4-(fluoromethyl)oxan-4-yl]sulfonyl-6-methylphenol

C13H16ClFO4S — CID 134594228

IUPAC3-chloro-2-[4-(fluoromethyl)oxan-4-yl]sulfonyl-6-methylphenol
SMILESCc1ccc(Cl)c(S(=O)(=O)C2(CF)CCOCC2)c1O
InChIInChI=1S/C13H16ClFO4S/c1-9-2-3-10(14)12(11(9)16)20(17,18)13(8-15)4-6-19-7-5-13/h2-3,16H,4-8H2,1H3
InChIKeyORRIRHYYOOQHBQ-UHFFFAOYSA-N
MW322.79 g/mol
LogP2.65
Rot. Bonds3

About 3-chloro-2-[4-(fluoromethyl)oxan-4-yl]sulfonyl-6-methylphenol

3-chloro-2-[4-(fluoromethyl)oxan-4-yl]sulfonyl-6-methylphenol (PubChem CID 134594228) has the molecular formula C13H16ClFO4S and a molecular weight of 322.79 g/mol. Its IUPAC name is 3-chloro-2-[4-(fluoromethyl)oxan-4-yl]sulfonyl-6-methylphenol.

Molecular Properties

Compound Name3-chloro-2-[4-(fluoromethyl)oxan-4-yl]sulfonyl-6-methylphenol
PubChem CID134594228
Molecular FormulaC13H16ClFO4S
Molecular Weight322.79 g/mol
Exact Mass322.04
IUPAC Name3-chloro-2-[4-(fluoromethyl)oxan-4-yl]sulfonyl-6-methylphenol
SMILESCc1ccc(Cl)c(S(=O)(=O)C2(CF)CCOCC2)c1O
InChIInChI=1S/C13H16ClFO4S/c1-9-2-3-10(14)12(11(9)16)20(17,18)13(8-15)4-6-19-7-5-13/h2-3,16H,4-8H2,1H3
InChIKeyORRIRHYYOOQHBQ-UHFFFAOYSA-N
XLogP2.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[4-(fluoromethyl)oxan-4-yl]sulfonyl-6-methylphenol?
The IUPAC name of 3-chloro-2-[4-(fluoromethyl)oxan-4-yl]sulfonyl-6-methylphenol (CID 134594228) is 3-chloro-2-[4-(fluoromethyl)oxan-4-yl]sulfonyl-6-methylphenol.
What is the SMILES notation for 3-chloro-2-[4-(fluoromethyl)oxan-4-yl]sulfonyl-6-methylphenol?
The canonical SMILES for 3-chloro-2-[4-(fluoromethyl)oxan-4-yl]sulfonyl-6-methylphenol is Cc1ccc(Cl)c(S(=O)(=O)C2(CF)CCOCC2)c1O.
What is the InChIKey of 3-chloro-2-[4-(fluoromethyl)oxan-4-yl]sulfonyl-6-methylphenol?
The InChIKey is ORRIRHYYOOQHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO4S/c1-9-2-3-10(14)12(11(9)16)20(17,18)13(8-15)4-6-19-7-5-13/h2-3,16H,4-8H2,1H3.
What are the key properties of 3-chloro-2-[4-(fluoromethyl)oxan-4-yl]sulfonyl-6-methylphenol?
3-chloro-2-[4-(fluoromethyl)oxan-4-yl]sulfonyl-6-methylphenol has a molecular weight of 322.79 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[4-(fluoromethyl)oxan-4-yl]sulfonyl-6-methylphenol is sourced from PubChem (CID 134594228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).