(4-bromo-5-chloro-2-fluorophenyl)-(3-methylsulfonylphenyl)methanone

C14H9BrClFO3S — CID 105398222

IUPAC(4-bromo-5-chloro-2-fluorophenyl)-(3-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1cccc(C(=O)c2cc(Cl)c(Br)cc2F)c1
InChIInChI=1S/C14H9BrClFO3S/c1-21(19,20)9-4-2-3-8(5-9)14(18)10-6-12(16)11(15)7-13(10)17/h2-7H,1H3
InChIKeyKXQSSDUBKYQBHR-UHFFFAOYSA-N
MW391.65 g/mol
LogP3.88
Rot. Bonds3

About (4-bromo-5-chloro-2-fluorophenyl)-(3-methylsulfonylphenyl)methanone

(4-bromo-5-chloro-2-fluorophenyl)-(3-methylsulfonylphenyl)methanone (PubChem CID 105398222) has the molecular formula C14H9BrClFO3S and a molecular weight of 391.65 g/mol. Its IUPAC name is (4-bromo-5-chloro-2-fluorophenyl)-(3-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name(4-bromo-5-chloro-2-fluorophenyl)-(3-methylsulfonylphenyl)methanone
PubChem CID105398222
Molecular FormulaC14H9BrClFO3S
Molecular Weight391.65 g/mol
Exact Mass389.91
IUPAC Name(4-bromo-5-chloro-2-fluorophenyl)-(3-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1cccc(C(=O)c2cc(Cl)c(Br)cc2F)c1
InChIInChI=1S/C14H9BrClFO3S/c1-21(19,20)9-4-2-3-8(5-9)14(18)10-6-12(16)11(15)7-13(10)17/h2-7H,1H3
InChIKeyKXQSSDUBKYQBHR-UHFFFAOYSA-N
XLogP3.88
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.65
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-5-chloro-2-fluorophenyl)-(3-bromo-2-methylphenyl)methanone
CID 105398350
(2,5-dichlorophenyl)-(3-methylsulfonylphenyl)methanone
CID 43344607
(3-bromo-4-fluorophenyl)-(3-methylsulfonylphenyl)methanone
CID 79735532
(4-bromo-5-chloro-2-fluorophenyl)-(3-propan-2-yloxyphenyl)methanone
CID 105398308
(2,3-difluorophenyl)-(3-methylsulfonylphenyl)methanone
CID 114973502
(4-bromo-5-chloro-2-fluorophenyl)-(4-chlorophenyl)methanone
CID 105398339
(4-bromo-5-chloro-2-fluorophenyl)-(3-methylsulfonylphenyl)methanol
CID 105399299
1-bromo-4-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-5-fluorobenzene
CID 105399923
(4-bromo-5-chloro-2-fluorophenyl)-thiophen-3-ylmethanone
CID 105398225
(3-amino-2-bromophenyl)-(4-bromo-5-chloro-2-fluorophenyl)methanone
CID 105400274
N-(3-bromo-4-fluorophenyl)-3-methylsulfonylbenzamide
CID 115661329
(2-amino-6-methylphenyl)-(4-bromo-5-chloro-2-fluorophenyl)methanone
CID 105400288

Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-chloro-2-fluorophenyl)-(3-methylsulfonylphenyl)methanone?
The IUPAC name of (4-bromo-5-chloro-2-fluorophenyl)-(3-methylsulfonylphenyl)methanone (CID 105398222) is (4-bromo-5-chloro-2-fluorophenyl)-(3-methylsulfonylphenyl)methanone.
What is the SMILES notation for (4-bromo-5-chloro-2-fluorophenyl)-(3-methylsulfonylphenyl)methanone?
The canonical SMILES for (4-bromo-5-chloro-2-fluorophenyl)-(3-methylsulfonylphenyl)methanone is CS(=O)(=O)c1cccc(C(=O)c2cc(Cl)c(Br)cc2F)c1.
What is the InChIKey of (4-bromo-5-chloro-2-fluorophenyl)-(3-methylsulfonylphenyl)methanone?
The InChIKey is KXQSSDUBKYQBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClFO3S/c1-21(19,20)9-4-2-3-8(5-9)14(18)10-6-12(16)11(15)7-13(10)17/h2-7H,1H3.
What are the key properties of (4-bromo-5-chloro-2-fluorophenyl)-(3-methylsulfonylphenyl)methanone?
(4-bromo-5-chloro-2-fluorophenyl)-(3-methylsulfonylphenyl)methanone has a molecular weight of 391.65 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-chloro-2-fluorophenyl)-(3-methylsulfonylphenyl)methanone is sourced from PubChem (CID 105398222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).