1-(3-bromopropylsulfonyl)-4-nitrobenzene

C9H10BrNO4S — CID 43439252

IUPAC1-(3-bromopropylsulfonyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)CCCBr)cc1
InChIInChI=1S/C9H10BrNO4S/c10-6-1-7-16(14,15)9-4-2-8(3-5-9)11(12)13/h2-5H,1,6-7H2
InChIKeyHJOQHNWFLQGLJN-UHFFFAOYSA-N
MW308.15 g/mol
LogP2.15
Rot. Bonds5

About 1-(3-bromopropylsulfonyl)-4-nitrobenzene

1-(3-bromopropylsulfonyl)-4-nitrobenzene (PubChem CID 43439252) has the molecular formula C9H10BrNO4S and a molecular weight of 308.15 g/mol. Its IUPAC name is 1-(3-bromopropylsulfonyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(3-bromopropylsulfonyl)-4-nitrobenzene
PubChem CID43439252
Molecular FormulaC9H10BrNO4S
Molecular Weight308.15 g/mol
Exact Mass306.95
IUPAC Name1-(3-bromopropylsulfonyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)CCCBr)cc1
InChIInChI=1S/C9H10BrNO4S/c10-6-1-7-16(14,15)9-4-2-8(3-5-9)11(12)13/h2-5H,1,6-7H2
InChIKeyHJOQHNWFLQGLJN-UHFFFAOYSA-N
XLogP2.15
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.15
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-nitrophenyl)sulfonylpentan-1-ol
CID 54361734
1-(3-azidopropylsulfonyl)-4-nitrobenzene
CID 59154680
1-(3-bromopropylsulfonyl)-4-chlorobenzene
CID 10827889
1-(3-bromo-2-methylpropyl)sulfonyl-4-nitrobenzene
CID 64995799
4-(4-nitrophenyl)sulfonylbutan-2-amine
CID 64645518
1-(3-bromopropylsulfonyl)-2-nitrobenzene
CID 43439359
2-[4-(4-nitrophenyl)sulfonylbutyl]isoindole-1,3-dione
CID 69181676
1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-4-nitrobenzene
CID 65007179
N,N-bis(4-bromobutyl)-4-nitroaniline
CID 91278445
4-bromobutylsulfonylbenzene
CID 11482789
4-methyl-3-methylidene-7-(4-nitrophenyl)sulfonylhept-1-en-2-amine
CID 146253578
1-methyl-4-[2-(4-nitrophenyl)sulfonylethyl]piperazine
CID 75503049

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropylsulfonyl)-4-nitrobenzene?
The IUPAC name of 1-(3-bromopropylsulfonyl)-4-nitrobenzene (CID 43439252) is 1-(3-bromopropylsulfonyl)-4-nitrobenzene.
What is the SMILES notation for 1-(3-bromopropylsulfonyl)-4-nitrobenzene?
The canonical SMILES for 1-(3-bromopropylsulfonyl)-4-nitrobenzene is O=[N+]([O-])c1ccc(S(=O)(=O)CCCBr)cc1.
What is the InChIKey of 1-(3-bromopropylsulfonyl)-4-nitrobenzene?
The InChIKey is HJOQHNWFLQGLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO4S/c10-6-1-7-16(14,15)9-4-2-8(3-5-9)11(12)13/h2-5H,1,6-7H2.
What are the key properties of 1-(3-bromopropylsulfonyl)-4-nitrobenzene?
1-(3-bromopropylsulfonyl)-4-nitrobenzene has a molecular weight of 308.15 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropylsulfonyl)-4-nitrobenzene is sourced from PubChem (CID 43439252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).