2-(3-bromo-2-methylpropyl)sulfonyl-1,4-difluorobenzene

C10H11BrF2O2S — CID 64995930

IUPAC2-(3-bromo-2-methylpropyl)sulfonyl-1,4-difluorobenzene
SMILESCC(CBr)CS(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C10H11BrF2O2S/c1-7(5-11)6-16(14,15)10-4-8(12)2-3-9(10)13/h2-4,7H,5-6H2,1H3
InChIKeyXNWGEUBOWKRPGP-UHFFFAOYSA-N
MW313.16 g/mol
LogP2.77
Rot. Bonds4

About 2-(3-bromo-2-methylpropyl)sulfonyl-1,4-difluorobenzene

2-(3-bromo-2-methylpropyl)sulfonyl-1,4-difluorobenzene (PubChem CID 64995930) has the molecular formula C10H11BrF2O2S and a molecular weight of 313.16 g/mol. Its IUPAC name is 2-(3-bromo-2-methylpropyl)sulfonyl-1,4-difluorobenzene.

Molecular Properties

Compound Name2-(3-bromo-2-methylpropyl)sulfonyl-1,4-difluorobenzene
PubChem CID64995930
Molecular FormulaC10H11BrF2O2S
Molecular Weight313.16 g/mol
Exact Mass311.96
IUPAC Name2-(3-bromo-2-methylpropyl)sulfonyl-1,4-difluorobenzene
SMILESCC(CBr)CS(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C10H11BrF2O2S/c1-7(5-11)6-16(14,15)10-4-8(12)2-3-9(10)13/h2-4,7H,5-6H2,1H3
InChIKeyXNWGEUBOWKRPGP-UHFFFAOYSA-N
XLogP2.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-difluorophenyl)sulfonyl-N-methylpropan-2-amine
CID 64647520
2-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,4-difluorobenzene
CID 64757512
N-(1-bromopropan-2-yl)-2,5-difluoro-N-methylbenzenesulfonamide
CID 104556434
1-(2,5-difluorophenyl)sulfonylpentan-2-amine
CID 64647514
3-(2,4-difluorophenyl)sulfonyl-2-methylpropan-1-amine
CID 64698220
1-bromo-2-(3-bromo-2-methylpropyl)sulfonylbenzene
CID 64995737
3-(4-fluoro-2-methylphenyl)sulfonyl-2-methylpropan-1-amine
CID 117036265
N-[2-[di(propan-2-yl)amino]ethyl]-2,5-difluorobenzenesulfonamide
CID 78808057
4-(2,5-difluorophenyl)sulfonylbutan-1-amine
CID 64697007
2,5-difluoro-N-[(2S)-2-hydroxypropyl]benzenesulfonamide
CID 83030725
(2,5-difluorophenyl)-imino-methyl-oxo-λ6-sulfane
CID 125424666
1-(bromomethyl)-1-[(2,5-difluorophenyl)sulfonylmethyl]cycloheptane
CID 65005457

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methylpropyl)sulfonyl-1,4-difluorobenzene?
The IUPAC name of 2-(3-bromo-2-methylpropyl)sulfonyl-1,4-difluorobenzene (CID 64995930) is 2-(3-bromo-2-methylpropyl)sulfonyl-1,4-difluorobenzene.
What is the SMILES notation for 2-(3-bromo-2-methylpropyl)sulfonyl-1,4-difluorobenzene?
The canonical SMILES for 2-(3-bromo-2-methylpropyl)sulfonyl-1,4-difluorobenzene is CC(CBr)CS(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of 2-(3-bromo-2-methylpropyl)sulfonyl-1,4-difluorobenzene?
The InChIKey is XNWGEUBOWKRPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2O2S/c1-7(5-11)6-16(14,15)10-4-8(12)2-3-9(10)13/h2-4,7H,5-6H2,1H3.
What are the key properties of 2-(3-bromo-2-methylpropyl)sulfonyl-1,4-difluorobenzene?
2-(3-bromo-2-methylpropyl)sulfonyl-1,4-difluorobenzene has a molecular weight of 313.16 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methylpropyl)sulfonyl-1,4-difluorobenzene is sourced from PubChem (CID 64995930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).