2-[4-(4-bromo-2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol

C15H11BrClF3O3S — CID 52949843

IUPAC2-[4-(4-bromo-2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(S(=O)(=O)c2ccc(Br)cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C15H11BrClF3O3S/c1-14(21,15(18,19)20)9-2-5-11(6-3-9)24(22,23)13-7-4-10(16)8-12(13)17/h2-8,21H,1H3
InChIKeyXLJKLGDOKVSGFH-UHFFFAOYSA-N
MW443.67 g/mol
LogP4.71
Rot. Bonds3

About 2-[4-(4-bromo-2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol

2-[4-(4-bromo-2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 52949843) has the molecular formula C15H11BrClF3O3S and a molecular weight of 443.67 g/mol. Its IUPAC name is 2-[4-(4-bromo-2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-(4-bromo-2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID52949843
Molecular FormulaC15H11BrClF3O3S
Molecular Weight443.67 g/mol
Exact Mass441.93
IUPAC Name2-[4-(4-bromo-2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(S(=O)(=O)c2ccc(Br)cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C15H11BrClF3O3S/c1-14(21,15(18,19)20)9-2-5-11(6-3-9)24(22,23)13-7-4-10(16)8-12(13)17/h2-8,21H,1H3
InChIKeyXLJKLGDOKVSGFH-UHFFFAOYSA-N
XLogP4.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.67
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[4-(4-bromo-2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol (CID 52949843) is 2-[4-(4-bromo-2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[4-(4-bromo-2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[4-(4-bromo-2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol is CC(O)(c1ccc(S(=O)(=O)c2ccc(Br)cc2Cl)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-(4-bromo-2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is XLJKLGDOKVSGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClF3O3S/c1-14(21,15(18,19)20)9-2-5-11(6-3-9)24(22,23)13-7-4-10(16)8-12(13)17/h2-8,21H,1H3.
What are the key properties of 2-[4-(4-bromo-2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol?
2-[4-(4-bromo-2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 443.67 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 52949843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).