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

C19H13BrClFO3S — CID 149322093

IUPAC2-bromo-4-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol
SMILESO=S(=O)(Cc1cc(-c2ccccc2)ccc1F)c1cc(Cl)cc(Br)c1O
InChIInChI=1S/C19H13BrClFO3S/c20-16-9-15(21)10-18(19(16)23)26(24,25)11-14-8-13(6-7-17(14)22)12-4-2-1-3-5-12/h1-10,23H,11H2
InChIKeyYAQWQHUZTBHKOC-UHFFFAOYSA-N
MW455.73 g/mol
LogP5.59
Rot. Bonds4

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

2-bromo-4-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol (PubChem CID 149322093) has the molecular formula C19H13BrClFO3S and a molecular weight of 455.73 g/mol. Its IUPAC name is 2-bromo-4-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol.

Molecular Properties

Compound Name2-bromo-4-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol
PubChem CID149322093
Molecular FormulaC19H13BrClFO3S
Molecular Weight455.73 g/mol
Exact Mass453.94
IUPAC Name2-bromo-4-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol
SMILESO=S(=O)(Cc1cc(-c2ccccc2)ccc1F)c1cc(Cl)cc(Br)c1O
InChIInChI=1S/C19H13BrClFO3S/c20-16-9-15(21)10-18(19(16)23)26(24,25)11-14-8-13(6-7-17(14)22)12-4-2-1-3-5-12/h1-10,23H,11H2
InChIKeyYAQWQHUZTBHKOC-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 2-bromo-4-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol?
The IUPAC name of 2-bromo-4-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol (CID 149322093) is 2-bromo-4-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol.
What is the SMILES notation for 2-bromo-4-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol?
The canonical SMILES for 2-bromo-4-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol is O=S(=O)(Cc1cc(-c2ccccc2)ccc1F)c1cc(Cl)cc(Br)c1O.
What is the InChIKey of 2-bromo-4-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol?
The InChIKey is YAQWQHUZTBHKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrClFO3S/c20-16-9-15(21)10-18(19(16)23)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 2-bromo-4-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol?
2-bromo-4-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 2-bromo-4-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol is sourced from PubChem (CID 149322093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).