1-nitro-4-propan-2-ylsulfonylbenzene

C9H11NO4S — CID 4228077

IUPAC1-nitro-4-propan-2-ylsulfonylbenzene
SMILESCC(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11NO4S/c1-7(2)15(13,14)9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3
InChIKeyKVSMDNHFSHTGMP-UHFFFAOYSA-N
MW229.26 g/mol
LogP1.78
Rot. Bonds3

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

1-nitro-4-propan-2-ylsulfonylbenzene (PubChem CID 4228077) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 1-nitro-4-propan-2-ylsulfonylbenzene.

Molecular Properties

Compound Name1-nitro-4-propan-2-ylsulfonylbenzene
PubChem CID4228077
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name1-nitro-4-propan-2-ylsulfonylbenzene
SMILESCC(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11NO4S/c1-7(2)15(13,14)9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3
InChIKeyKVSMDNHFSHTGMP-UHFFFAOYSA-N
XLogP1.78
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 51.78
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

(2S)-2-(4-nitrophenyl)sulfonylpropanoate
CID 2463157
trimethyl-(4-nitrophenyl)sulfonylphosphanium
CID 155358476
1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene
CID 4570430
5-nitro-2-propan-2-ylsulfonylpyridine
CID 23537091
4-amino-N,N-di(propan-2-yl)benzenesulfonamide;4-nitro-N,N-di(propan-2-yl)benzenesulfonamide
CID 163672209
N-ethyl-2-(4-nitrophenyl)sulfonylpentan-3-amine
CID 64645910
N-bromo-N-methyl-4-nitrobenzenesulfonamide
CID 134996291
4-nitrobenzenesulfonic acid
CID 160847002
cesium 4-nitrobenzenesulfonate
CID 101283504
(4-nitrophenyl)sulfonylchloranium
CID 23587686
4-(4-nitrophenyl)sulfonyl-N-propylpentan-2-amine
CID 64703983
N-(1-cyclopropylethyl)-N-methyl-4-nitrobenzenesulfonamide
CID 47149207

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-propan-2-ylsulfonylbenzene?
The IUPAC name of 1-nitro-4-propan-2-ylsulfonylbenzene (CID 4228077) is 1-nitro-4-propan-2-ylsulfonylbenzene.
What is the SMILES notation for 1-nitro-4-propan-2-ylsulfonylbenzene?
The canonical SMILES for 1-nitro-4-propan-2-ylsulfonylbenzene is CC(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-nitro-4-propan-2-ylsulfonylbenzene?
The InChIKey is KVSMDNHFSHTGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-7(2)15(13,14)9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3.
What are the key properties of 1-nitro-4-propan-2-ylsulfonylbenzene?
1-nitro-4-propan-2-ylsulfonylbenzene has a molecular weight of 229.26 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-propan-2-ylsulfonylbenzene is sourced from PubChem (CID 4228077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).