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

C14H10BrClF2O2S — CID 107477624

IUPAC1-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-4,5-difluorobenzene
SMILESCS(=O)(=O)c1cccc(C(Br)c2cc(F)c(F)cc2Cl)c1
InChIInChI=1S/C14H10BrClF2O2S/c1-21(19,20)9-4-2-3-8(5-9)14(15)10-6-12(17)13(18)7-11(10)16/h2-7,14H,1H3
InChIKeyZTVWVHZKZZDCRK-UHFFFAOYSA-N
MW395.65 g/mol
LogP4.51
Rot. Bonds3

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

1-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-4,5-difluorobenzene (PubChem CID 107477624) has the molecular formula C14H10BrClF2O2S and a molecular weight of 395.65 g/mol. Its IUPAC name is 1-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-4,5-difluorobenzene.

Molecular Properties

Compound Name1-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-4,5-difluorobenzene
PubChem CID107477624
Molecular FormulaC14H10BrClF2O2S
Molecular Weight395.65 g/mol
Exact Mass393.92
IUPAC Name1-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-4,5-difluorobenzene
SMILESCS(=O)(=O)c1cccc(C(Br)c2cc(F)c(F)cc2Cl)c1
InChIInChI=1S/C14H10BrClF2O2S/c1-21(19,20)9-4-2-3-8(5-9)14(15)10-6-12(17)13(18)7-11(10)16/h2-7,14H,1H3
InChIKeyZTVWVHZKZZDCRK-UHFFFAOYSA-N
XLogP4.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.65
LogP ≤ 54.51
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

1-chloro-2-[(E)-2-(4-fluorophenyl)sulfonylethenyl]benzene
CID 76314567
2-Chloro-4-fluoro-1-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
CID 22917729
2-[5-Bromo-1-[(4-chlorophenyl)sulfonyl]-2-methylpentyl]-1,4-difluorobenzene
CID 59750778
2-[6-Bromo-1-[(4-chlorophenyl)sulfonyl]hexyl]-1,4-difluorobenzene
CID 59750913
2-Chloro-1-fluoro-4-[2-(3-methylsulfonylphenyl)cyclopenten-1-yl]benzene
CID 67713358
2-Chloro-1-fluoro-4-(3-methylsulfonylphenyl)benzene
CID 70265698
4-(Bromomethylsulfonyl)-1-chloro-2-(trifluoromethyl)benzene
CID 89423281
1-(2-Chloro-5-methylsulfonylphenyl)-2-fluoro-3-methylbenzene
CID 118330518
1-[2-Chloro-5-(trifluoromethylsulfonyl)phenyl]-2-fluoro-3-methylbenzene
CID 118331676
1-(2-Chloro-5-methylsulfonylphenyl)-3-ethyl-2-fluorobenzene
CID 118331686
1-[2-Chloro-5-(trifluoromethylsulfonyl)phenyl]-3-ethyl-2-fluorobenzene
CID 118335840
3-(2-Chloro-5-methylsulfonylphenyl)-2-fluorobenzenethiol
CID 123432428

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-4,5-difluorobenzene?
The IUPAC name of 1-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-4,5-difluorobenzene (CID 107477624) is 1-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-4,5-difluorobenzene.
What is the SMILES notation for 1-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-4,5-difluorobenzene?
The canonical SMILES for 1-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-4,5-difluorobenzene is CS(=O)(=O)c1cccc(C(Br)c2cc(F)c(F)cc2Cl)c1.
What is the InChIKey of 1-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-4,5-difluorobenzene?
The InChIKey is ZTVWVHZKZZDCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClF2O2S/c1-21(19,20)9-4-2-3-8(5-9)14(15)10-6-12(17)13(18)7-11(10)16/h2-7,14H,1H3.
What are the key properties of 1-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-4,5-difluorobenzene?
1-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-4,5-difluorobenzene has a molecular weight of 395.65 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-4,5-difluorobenzene is sourced from PubChem (CID 107477624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).