1-bromo-3-(difluoromethylsulfanylsulfonyl)benzene

C7H5BrF2O2S2 — CID 174811425

IUPAC1-bromo-3-(difluoromethylsulfanylsulfonyl)benzene
SMILESO=S(=O)(SC(F)F)c1cccc(Br)c1
InChIInChI=1S/C7H5BrF2O2S2/c8-5-2-1-3-6(4-5)14(11,12)13-7(9)10/h1-4,7H
InChIKeyXVTLPVMNAKVMNF-UHFFFAOYSA-N
MW303.15 g/mol
LogP3.09
Rot. Bonds3

About 1-bromo-3-(difluoromethylsulfanylsulfonyl)benzene

1-bromo-3-(difluoromethylsulfanylsulfonyl)benzene (PubChem CID 174811425) has the molecular formula C7H5BrF2O2S2 and a molecular weight of 303.15 g/mol. Its IUPAC name is 1-bromo-3-(difluoromethylsulfanylsulfonyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(difluoromethylsulfanylsulfonyl)benzene
PubChem CID174811425
Molecular FormulaC7H5BrF2O2S2
Molecular Weight303.15 g/mol
Exact Mass301.89
IUPAC Name1-bromo-3-(difluoromethylsulfanylsulfonyl)benzene
SMILESO=S(=O)(SC(F)F)c1cccc(Br)c1
InChIInChI=1S/C7H5BrF2O2S2/c8-5-2-1-3-6(4-5)14(11,12)13-7(9)10/h1-4,7H
InChIKeyXVTLPVMNAKVMNF-UHFFFAOYSA-N
XLogP3.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-(difluoromethylsulfonyl)benzene
CID 102538433
lithium 3-bromobenzenesulfonate
CID 139842272
1-bromo-3-(3-fluoropropylsulfonyl)benzene
CID 84715101
methyl 3-bromobenzenesulfonate
CID 21222348
1-(3-bromophenyl)sulfonylbutan-2-amine
CID 64675037
3-bromo-N-phenyl-N-propan-2-ylbenzenesulfonamide
CID 56541492
(3-bromophenyl)sulfonylmethyl acetate
CID 151243050
1-bromo-3-[1-(3-bromophenyl)sulfonylbutylsulfonyl]benzene
CID 118627455
1-bromo-3-(2-phenylethylsulfonyl)benzene
CID 67134245
2,4-dibromo-1-(3-bromophenyl)sulfonylbenzene
CID 101290811
3-bromo-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide
CID 64642680
4-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine
CID 64676423

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(difluoromethylsulfanylsulfonyl)benzene?
The IUPAC name of 1-bromo-3-(difluoromethylsulfanylsulfonyl)benzene (CID 174811425) is 1-bromo-3-(difluoromethylsulfanylsulfonyl)benzene.
What is the SMILES notation for 1-bromo-3-(difluoromethylsulfanylsulfonyl)benzene?
The canonical SMILES for 1-bromo-3-(difluoromethylsulfanylsulfonyl)benzene is O=S(=O)(SC(F)F)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(difluoromethylsulfanylsulfonyl)benzene?
The InChIKey is XVTLPVMNAKVMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF2O2S2/c8-5-2-1-3-6(4-5)14(11,12)13-7(9)10/h1-4,7H.
What are the key properties of 1-bromo-3-(difluoromethylsulfanylsulfonyl)benzene?
1-bromo-3-(difluoromethylsulfanylsulfonyl)benzene has a molecular weight of 303.15 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(difluoromethylsulfanylsulfonyl)benzene is sourced from PubChem (CID 174811425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).