3-[(2-chloro-4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)phenol

C15H12ClF3O3S — CID 67108413

IUPAC3-[(2-chloro-4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)phenol
SMILESCS(=O)(=O)c1ccc(Cc2cc(O)cc(C(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C15H12ClF3O3S/c1-23(21,22)13-3-2-10(14(16)8-13)4-9-5-11(15(17,18)19)7-12(20)6-9/h2-3,5-8,20H,4H2,1H3
InChIKeyALKCQSNNQFRHKM-UHFFFAOYSA-N
MW364.77 g/mol
LogP4.06
Rot. Bonds3

About 3-[(2-chloro-4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)phenol

3-[(2-chloro-4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)phenol (PubChem CID 67108413) has the molecular formula C15H12ClF3O3S and a molecular weight of 364.77 g/mol. Its IUPAC name is 3-[(2-chloro-4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-[(2-chloro-4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)phenol
PubChem CID67108413
Molecular FormulaC15H12ClF3O3S
Molecular Weight364.77 g/mol
Exact Mass364.01
IUPAC Name3-[(2-chloro-4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)phenol
SMILESCS(=O)(=O)c1ccc(Cc2cc(O)cc(C(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C15H12ClF3O3S/c1-23(21,22)13-3-2-10(14(16)8-13)4-9-5-11(15(17,18)19)7-12(20)6-9/h2-3,5-8,20H,4H2,1H3
InChIKeyALKCQSNNQFRHKM-UHFFFAOYSA-N
XLogP4.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.77
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-[(2-chloro-4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)phenol (CID 67108413) is 3-[(2-chloro-4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-[(2-chloro-4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-[(2-chloro-4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)phenol is CS(=O)(=O)c1ccc(Cc2cc(O)cc(C(F)(F)F)c2)c(Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)phenol?
The InChIKey is ALKCQSNNQFRHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3O3S/c1-23(21,22)13-3-2-10(14(16)8-13)4-9-5-11(15(17,18)19)7-12(20)6-9/h2-3,5-8,20H,4H2,1H3.
What are the key properties of 3-[(2-chloro-4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)phenol?
3-[(2-chloro-4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)phenol has a molecular weight of 364.77 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 67108413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).