4-bromo-2-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol

C19H13BrClFO3S — CID 153492363

IUPAC4-bromo-2-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol
SMILESO=S(=O)(Cc1cc(-c2ccccc2)ccc1F)c1cc(Br)cc(Cl)c1O
InChIInChI=1S/C19H13BrClFO3S/c20-15-9-16(21)19(23)18(10-15)26(24,25)11-14-8-13(6-7-17(14)22)12-4-2-1-3-5-12/h1-10,23H,11H2
InChIKeyJCXKGRHBXRURTM-UHFFFAOYSA-N
MW455.73 g/mol
LogP5.59
Rot. Bonds4

About 4-bromo-2-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol

4-bromo-2-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol (PubChem CID 153492363) has the molecular formula C19H13BrClFO3S and a molecular weight of 455.73 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol.

Molecular Properties

Compound Name4-bromo-2-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol
PubChem CID153492363
Molecular FormulaC19H13BrClFO3S
Molecular Weight455.73 g/mol
Exact Mass453.94
IUPAC Name4-bromo-2-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol
SMILESO=S(=O)(Cc1cc(-c2ccccc2)ccc1F)c1cc(Br)cc(Cl)c1O
InChIInChI=1S/C19H13BrClFO3S/c20-15-9-16(21)19(23)18(10-15)26(24,25)11-14-8-13(6-7-17(14)22)12-4-2-1-3-5-12/h1-10,23H,11H2
InChIKeyJCXKGRHBXRURTM-UHFFFAOYSA-N
XLogP5.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.73
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol?
The IUPAC name of 4-bromo-2-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol (CID 153492363) is 4-bromo-2-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol.
What is the SMILES notation for 4-bromo-2-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol?
The canonical SMILES for 4-bromo-2-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol is O=S(=O)(Cc1cc(-c2ccccc2)ccc1F)c1cc(Br)cc(Cl)c1O.
What is the InChIKey of 4-bromo-2-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol?
The InChIKey is JCXKGRHBXRURTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrClFO3S/c20-15-9-16(21)19(23)18(10-15)26(24,25)11-14-8-13(6-7-17(14)22)12-4-2-1-3-5-12/h1-10,23H,11H2.
What are the key properties of 4-bromo-2-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol?
4-bromo-2-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol has a molecular weight of 455.73 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol is sourced from PubChem (CID 153492363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).