4-bromo-2-nitro-1-propan-2-ylsulfonylbenzene

C9H10BrNO4S — CID 56945987

IUPAC4-bromo-2-nitro-1-propan-2-ylsulfonylbenzene
SMILESCC(C)S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrNO4S/c1-6(2)16(14,15)9-4-3-7(10)5-8(9)11(12)13/h3-6H,1-2H3
InChIKeyRRSGCVOTJGPJSY-UHFFFAOYSA-N
MW308.15 g/mol
LogP2.54
Rot. Bonds3

About 4-bromo-2-nitro-1-propan-2-ylsulfonylbenzene

4-bromo-2-nitro-1-propan-2-ylsulfonylbenzene (PubChem CID 56945987) has the molecular formula C9H10BrNO4S and a molecular weight of 308.15 g/mol. Its IUPAC name is 4-bromo-2-nitro-1-propan-2-ylsulfonylbenzene.

Molecular Properties

Compound Name4-bromo-2-nitro-1-propan-2-ylsulfonylbenzene
PubChem CID56945987
Molecular FormulaC9H10BrNO4S
Molecular Weight308.15 g/mol
Exact Mass306.95
IUPAC Name4-bromo-2-nitro-1-propan-2-ylsulfonylbenzene
SMILESCC(C)S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrNO4S/c1-6(2)16(14,15)9-4-3-7(10)5-8(9)11(12)13/h3-6H,1-2H3
InChIKeyRRSGCVOTJGPJSY-UHFFFAOYSA-N
XLogP2.54
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.15
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene
CID 45156878
4-bromo-2-nitro-1-(tribromomethylsulfonyl)benzene
CID 20741124
N-(3-aminobutyl)-4-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 119972675
4-bromo-1-(2-chloroethylsulfonyl)-2-nitrobenzene
CID 43446331
4-bromo-1-(3-methylbutan-2-ylsulfanyl)-2-nitrobenzene
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4-bromo-N-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 63463016
(2R)-2-amino-3-(4-bromo-2-nitrophenyl)sulfonylpropanoic acid
CID 11110967
(4-nitro-3-propan-2-ylsulfonylphenyl)-oxophosphanium
CID 173115333
5-bromo-2-nitro-N-pent-4-en-2-ylbenzenesulfonamide
CID 115632061
4-bromo-N-(1-ethylsulfonylpropan-2-yl)-2-nitroaniline
CID 115625334
4-dimethylphosphoryl-1-nitro-2-propan-2-ylsulfonylbenzene
CID 67052695
4-bromo-2-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716331

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-1-propan-2-ylsulfonylbenzene?
The IUPAC name of 4-bromo-2-nitro-1-propan-2-ylsulfonylbenzene (CID 56945987) is 4-bromo-2-nitro-1-propan-2-ylsulfonylbenzene.
What is the SMILES notation for 4-bromo-2-nitro-1-propan-2-ylsulfonylbenzene?
The canonical SMILES for 4-bromo-2-nitro-1-propan-2-ylsulfonylbenzene is CC(C)S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-nitro-1-propan-2-ylsulfonylbenzene?
The InChIKey is RRSGCVOTJGPJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO4S/c1-6(2)16(14,15)9-4-3-7(10)5-8(9)11(12)13/h3-6H,1-2H3.
What are the key properties of 4-bromo-2-nitro-1-propan-2-ylsulfonylbenzene?
4-bromo-2-nitro-1-propan-2-ylsulfonylbenzene has a molecular weight of 308.15 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-1-propan-2-ylsulfonylbenzene is sourced from PubChem (CID 56945987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).