1-chloro-3-nitro-2-propylsulfonylbenzene

C9H10ClNO4S — CID 117063576

IUPAC1-chloro-3-nitro-2-propylsulfonylbenzene
SMILESCCCS(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H10ClNO4S/c1-2-6-16(14,15)9-7(10)4-3-5-8(9)11(12)13/h3-5H,2,6H2,1H3
InChIKeyBOZKLDVDHORVJF-UHFFFAOYSA-N
MW263.70 g/mol
LogP2.43
Rot. Bonds4

About 1-chloro-3-nitro-2-propylsulfonylbenzene

1-chloro-3-nitro-2-propylsulfonylbenzene (PubChem CID 117063576) has the molecular formula C9H10ClNO4S and a molecular weight of 263.70 g/mol. Its IUPAC name is 1-chloro-3-nitro-2-propylsulfonylbenzene.

Molecular Properties

Compound Name1-chloro-3-nitro-2-propylsulfonylbenzene
PubChem CID117063576
Molecular FormulaC9H10ClNO4S
Molecular Weight263.70 g/mol
Exact Mass263.00
IUPAC Name1-chloro-3-nitro-2-propylsulfonylbenzene
SMILESCCCS(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H10ClNO4S/c1-2-6-16(14,15)9-7(10)4-3-5-8(9)11(12)13/h3-5H,2,6H2,1H3
InChIKeyBOZKLDVDHORVJF-UHFFFAOYSA-N
XLogP2.43
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.70
LogP ≤ 52.43
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

2-(bromomethylsulfonyl)-1-chloro-3-nitrobenzene
CID 89156894
2-chloro-N-[2-(methylamino)ethyl]-6-nitrobenzenesulfonamide
CID 119973074
(2-chloro-6-nitrophenyl) butane-1-sulfonate
CID 54565215
N-(2-amino-2-methylpropyl)-2-chloro-6-nitrobenzenesulfonamide
CID 119988199
N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-nitrobenzenesulfonamide;hydrochloride
CID 119981303
1-(2-chloro-6-nitrophenyl)sulfonylazepane
CID 47952505
2-(2-methyl-6-nitrophenyl)sulfonylethanesulfonamide
CID 113334102
2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene
CID 13256980
2-[2-(2-hydroxyethylsulfonyl)-3-nitrophenyl]sulfonylethanol
CID 160583182
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
1-chloro-2-methyl-3-nitrobenzene
CID 6740
1-(2-chloro-6-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 47952659

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-nitro-2-propylsulfonylbenzene?
The IUPAC name of 1-chloro-3-nitro-2-propylsulfonylbenzene (CID 117063576) is 1-chloro-3-nitro-2-propylsulfonylbenzene.
What is the SMILES notation for 1-chloro-3-nitro-2-propylsulfonylbenzene?
The canonical SMILES for 1-chloro-3-nitro-2-propylsulfonylbenzene is CCCS(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 1-chloro-3-nitro-2-propylsulfonylbenzene?
The InChIKey is BOZKLDVDHORVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO4S/c1-2-6-16(14,15)9-7(10)4-3-5-8(9)11(12)13/h3-5H,2,6H2,1H3.
What are the key properties of 1-chloro-3-nitro-2-propylsulfonylbenzene?
1-chloro-3-nitro-2-propylsulfonylbenzene has a molecular weight of 263.70 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-nitro-2-propylsulfonylbenzene is sourced from PubChem (CID 117063576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).