1-chloro-2-(nitromethylsulfonyl)benzene

C7H6ClNO4S — CID 19875027

IUPAC1-chloro-2-(nitromethylsulfonyl)benzene
SMILESO=[N+]([O-])CS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C7H6ClNO4S/c8-6-3-1-2-4-7(6)14(12,13)5-9(10)11/h1-4H,5H2
InChIKeyDLOAMFVHBXDUMI-UHFFFAOYSA-N
MW235.65 g/mol
LogP1.35
Rot. Bonds3

About 1-chloro-2-(nitromethylsulfonyl)benzene

1-chloro-2-(nitromethylsulfonyl)benzene (PubChem CID 19875027) has the molecular formula C7H6ClNO4S and a molecular weight of 235.65 g/mol. Its IUPAC name is 1-chloro-2-(nitromethylsulfonyl)benzene.

Molecular Properties

Compound Name1-chloro-2-(nitromethylsulfonyl)benzene
PubChem CID19875027
Molecular FormulaC7H6ClNO4S
Molecular Weight235.65 g/mol
Exact Mass234.97
IUPAC Name1-chloro-2-(nitromethylsulfonyl)benzene
SMILESO=[N+]([O-])CS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C7H6ClNO4S/c8-6-3-1-2-4-7(6)14(12,13)5-9(10)11/h1-4H,5H2
InChIKeyDLOAMFVHBXDUMI-UHFFFAOYSA-N
XLogP1.35
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.65
LogP ≤ 51.35
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

((Nitromethyl)sulphonyl)benzene
CID 88854
1-Chloro-3-(nitromethylsulfonyl)benzene
CID 2744815
2-Chloro-1-fluoro-4-(nitromethylsulfonyl)benzene
CID 14404120
2-Chloro-4-fluoro-1-(nitromethylsulfinyl)benzene
CID 19875043
2-Chloro-4-fluoro-1-(nitromethylsulfonyl)benzene
CID 54457214
2-Chloro-4-fluoro-1-(nitromethylsulfanyl)benzene
CID 57099193
1-Chloro-4-(1-nitroethylsulfonyl)benzene
CID 257505
Lithium nitromethylsulfonylbenzene
CID 10910717
1-chloro-4-[(Z)-2-chloro-2-nitroethenyl]sulfonylbenzene
CID 12378418
Sodium nitromethylsulfonylbenzene
CID 12688373
1-chloro-4-[(E)-2-nitroethenyl]sulfonylbenzene
CID 13012728
4-Chlorophenylsulphonylnitromethane
CID 735830

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(nitromethylsulfonyl)benzene?
The IUPAC name of 1-chloro-2-(nitromethylsulfonyl)benzene (CID 19875027) is 1-chloro-2-(nitromethylsulfonyl)benzene.
What is the SMILES notation for 1-chloro-2-(nitromethylsulfonyl)benzene?
The canonical SMILES for 1-chloro-2-(nitromethylsulfonyl)benzene is O=[N+]([O-])CS(=O)(=O)c1ccccc1Cl.
What is the InChIKey of 1-chloro-2-(nitromethylsulfonyl)benzene?
The InChIKey is DLOAMFVHBXDUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO4S/c8-6-3-1-2-4-7(6)14(12,13)5-9(10)11/h1-4H,5H2.
What are the key properties of 1-chloro-2-(nitromethylsulfonyl)benzene?
1-chloro-2-(nitromethylsulfonyl)benzene has a molecular weight of 235.65 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(nitromethylsulfonyl)benzene is sourced from PubChem (CID 19875027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).