1-bromo-4-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-5-fluorobenzene

C14H10Br2ClFO2S — CID 105399923

IUPAC1-bromo-4-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-5-fluorobenzene
SMILESCS(=O)(=O)c1cccc(C(Br)c2cc(Cl)c(Br)cc2F)c1
InChIInChI=1S/C14H10Br2ClFO2S/c1-21(19,20)9-4-2-3-8(5-9)14(16)10-6-12(17)11(15)7-13(10)18/h2-7,14H,1H3
InChIKeyWPJFDURMMSIVEL-UHFFFAOYSA-N
MW456.56 g/mol
LogP5.13
Rot. Bonds3

About 1-bromo-4-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-5-fluorobenzene

1-bromo-4-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-5-fluorobenzene (PubChem CID 105399923) has the molecular formula C14H10Br2ClFO2S and a molecular weight of 456.56 g/mol. Its IUPAC name is 1-bromo-4-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-5-fluorobenzene
PubChem CID105399923
Molecular FormulaC14H10Br2ClFO2S
Molecular Weight456.56 g/mol
Exact Mass453.84
IUPAC Name1-bromo-4-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-5-fluorobenzene
SMILESCS(=O)(=O)c1cccc(C(Br)c2cc(Cl)c(Br)cc2F)c1
InChIInChI=1S/C14H10Br2ClFO2S/c1-21(19,20)9-4-2-3-8(5-9)14(16)10-6-12(17)11(15)7-13(10)18/h2-7,14H,1H3
InChIKeyWPJFDURMMSIVEL-UHFFFAOYSA-N
XLogP5.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.56
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-5-chloro-2-fluorophenyl)-(3-methylsulfonylphenyl)methanol
CID 105399299
1-[bromo-(4-propan-2-ylphenyl)methyl]-3-methylsulfonylbenzene
CID 61098206
1-bromo-4-[bromo-(3,4,5-trifluorophenyl)methyl]-2-chloro-5-fluorobenzene
CID 105399963
(2-chloro-4,5-difluorophenyl)-(3-methylsulfonylphenyl)methanamine
CID 107475895
(4-bromo-5-chloro-2-fluorophenyl)-(3-methylsulfonylphenyl)methanone
CID 105398222
4-[bromo-(3-methylsulfonylphenyl)methyl]-1,2-dimethylbenzene
CID 61085086
1-[bromo-(4-methylphenyl)methyl]-3-methylsulfonylbenzene
CID 61086513
1-(difluoromethyl)-3-methylsulfonylbenzene
CID 154791321
(2,5-dichlorophenyl)-(3-methylsulfonylphenyl)methanol
CID 61082000
(3-chlorophenyl)-(3-methylsulfonylphenyl)methanamine
CID 115811597
(4-bromo-5-chloro-2-fluorophenyl)-(3-fluorophenyl)methanol
CID 105399342
1,4-dibromo-2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylbenzene
CID 81474086

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-5-fluorobenzene?
The IUPAC name of 1-bromo-4-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-5-fluorobenzene (CID 105399923) is 1-bromo-4-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-5-fluorobenzene.
What is the SMILES notation for 1-bromo-4-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-5-fluorobenzene?
The canonical SMILES for 1-bromo-4-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-5-fluorobenzene is CS(=O)(=O)c1cccc(C(Br)c2cc(Cl)c(Br)cc2F)c1.
What is the InChIKey of 1-bromo-4-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-5-fluorobenzene?
The InChIKey is WPJFDURMMSIVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2ClFO2S/c1-21(19,20)9-4-2-3-8(5-9)14(16)10-6-12(17)11(15)7-13(10)18/h2-7,14H,1H3.
What are the key properties of 1-bromo-4-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-5-fluorobenzene?
1-bromo-4-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-5-fluorobenzene has a molecular weight of 456.56 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-5-fluorobenzene is sourced from PubChem (CID 105399923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).