1-bromo-4-tert-butylsulfonyl-2,5-difluorobenzene

C10H11BrF2O2S — CID 123874974

IUPAC1-bromo-4-tert-butylsulfonyl-2,5-difluorobenzene
SMILESCC(C)(C)S(=O)(=O)c1cc(F)c(Br)cc1F
InChIInChI=1S/C10H11BrF2O2S/c1-10(2,3)16(14,15)9-5-7(12)6(11)4-8(9)13/h4-5H,1-3H3
InChIKeyJBEBHLBEFYZHFF-UHFFFAOYSA-N
MW313.16 g/mol
LogP3.30
Rot. Bonds1

About 1-bromo-4-tert-butylsulfonyl-2,5-difluorobenzene

1-bromo-4-tert-butylsulfonyl-2,5-difluorobenzene (PubChem CID 123874974) has the molecular formula C10H11BrF2O2S and a molecular weight of 313.16 g/mol. Its IUPAC name is 1-bromo-4-tert-butylsulfonyl-2,5-difluorobenzene.

Molecular Properties

Compound Name1-bromo-4-tert-butylsulfonyl-2,5-difluorobenzene
PubChem CID123874974
Molecular FormulaC10H11BrF2O2S
Molecular Weight313.16 g/mol
Exact Mass311.96
IUPAC Name1-bromo-4-tert-butylsulfonyl-2,5-difluorobenzene
SMILESCC(C)(C)S(=O)(=O)c1cc(F)c(Br)cc1F
InChIInChI=1S/C10H11BrF2O2S/c1-10(2,3)16(14,15)9-5-7(12)6(11)4-8(9)13/h4-5H,1-3H3
InChIKeyJBEBHLBEFYZHFF-UHFFFAOYSA-N
XLogP3.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2,5-difluoro-N-(4-methylphenyl)benzenesulfonamide
CID 2809184
4-bromo-5-fluoro-2-methylsulfonylaniline
CID 116736764
6-tert-butylsulfonyl-7-fluoro-4-methylquinoline
CID 123916237
4-bromo-N-(tert-butylsulfamoyl)-5-fluoro-2-methylaniline
CID 114808990
1-bromo-5-tert-butyl-2,4-difluorobenzene
CID 153434868
4-bromo-2,5-difluoro-N-(2-methylsulfonylethyl)aniline
CID 107611077
4-bromo-2,5-difluoro-N-pyridin-2-ylbenzenesulfonamide
CID 2809182
4-bromo-5-chloro-2-fluorobenzenesulfonyl chloride
CID 50998068
1-bromo-2-chloro-5-fluoro-4-propan-2-ylsulfonylbenzene
CID 118359588
2-amino-5-bromo-4-fluoro-N,N-dimethylbenzenesulfonamide
CID 106491295
4-bromo-2,5-difluoro-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120725020
4-bromo-2-fluoro-1-(trifluoromethylsulfonyl)benzene
CID 86725083

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-tert-butylsulfonyl-2,5-difluorobenzene?
The IUPAC name of 1-bromo-4-tert-butylsulfonyl-2,5-difluorobenzene (CID 123874974) is 1-bromo-4-tert-butylsulfonyl-2,5-difluorobenzene.
What is the SMILES notation for 1-bromo-4-tert-butylsulfonyl-2,5-difluorobenzene?
The canonical SMILES for 1-bromo-4-tert-butylsulfonyl-2,5-difluorobenzene is CC(C)(C)S(=O)(=O)c1cc(F)c(Br)cc1F.
What is the InChIKey of 1-bromo-4-tert-butylsulfonyl-2,5-difluorobenzene?
The InChIKey is JBEBHLBEFYZHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2O2S/c1-10(2,3)16(14,15)9-5-7(12)6(11)4-8(9)13/h4-5H,1-3H3.
What are the key properties of 1-bromo-4-tert-butylsulfonyl-2,5-difluorobenzene?
1-bromo-4-tert-butylsulfonyl-2,5-difluorobenzene has a molecular weight of 313.16 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-tert-butylsulfonyl-2,5-difluorobenzene is sourced from PubChem (CID 123874974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).