(2,4-dinitrophenyl)methanesulfonyl chloride

C7H5ClN2O6S — CID 18411991

IUPAC(2,4-dinitrophenyl)methanesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C7H5ClN2O6S/c8-17(15,16)4-5-1-2-6(9(11)12)3-7(5)10(13)14/h1-3H,4H2
InChIKeyKWGQDPDGPTZKOS-UHFFFAOYSA-N
MW280.64 g/mol
LogP1.57
Rot. Bonds4

About (2,4-dinitrophenyl)methanesulfonyl chloride

(2,4-dinitrophenyl)methanesulfonyl chloride (PubChem CID 18411991) has the molecular formula C7H5ClN2O6S and a molecular weight of 280.64 g/mol. Its IUPAC name is (2,4-dinitrophenyl)methanesulfonyl chloride.

Molecular Properties

Compound Name(2,4-dinitrophenyl)methanesulfonyl chloride
PubChem CID18411991
Molecular FormulaC7H5ClN2O6S
Molecular Weight280.64 g/mol
Exact Mass279.96
IUPAC Name(2,4-dinitrophenyl)methanesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C7H5ClN2O6S/c8-17(15,16)4-5-1-2-6(9(11)12)3-7(5)10(13)14/h1-3H,4H2
InChIKeyKWGQDPDGPTZKOS-UHFFFAOYSA-N
XLogP1.57
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.64
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2,4-dinitrophenyl)methanesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,4-dinitrophenyl)methylsulfonyl]propanoic acid
CID 66222005
1-(2-fluoroethyl)-2,4-dinitrobenzene
CID 14809005
1-ethyl-2-nitrobenzene;(2-nitrophenyl)methanesulfonyl chloride
CID 160906769
(2,4-dinitrophenyl)methanesulfinyl chloride
CID 141082202
3-[(2,4-dinitrophenyl)methylsulfonylmethyl]azetidine
CID 81198669
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
1-(methylsulfanylmethyl)-2,4-dinitrobenzene
CID 20768719
2-ethyl-4-nitrobenzenesulfonyl chloride
CID 87194881
4-[(2,4-dinitrophenyl)methyl]benzenesulfonic acid
CID 23207592
1-(3-chloropentyl)-2,4-dinitrobenzene
CID 66221149
1-[4-[4-(2,4-dinitrophenyl)butoxy]butyl]-2,4-dinitrobenzene
CID 140975215
5-(2,4-dinitrophenyl)pentan-1-ol
CID 86720802

Frequently Asked Questions

What is the IUPAC name of (2,4-dinitrophenyl)methanesulfonyl chloride?
The IUPAC name of (2,4-dinitrophenyl)methanesulfonyl chloride (CID 18411991) is (2,4-dinitrophenyl)methanesulfonyl chloride.
What is the SMILES notation for (2,4-dinitrophenyl)methanesulfonyl chloride?
The canonical SMILES for (2,4-dinitrophenyl)methanesulfonyl chloride is O=[N+]([O-])c1ccc(CS(=O)(=O)Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (2,4-dinitrophenyl)methanesulfonyl chloride?
The InChIKey is KWGQDPDGPTZKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2O6S/c8-17(15,16)4-5-1-2-6(9(11)12)3-7(5)10(13)14/h1-3H,4H2.
What are the key properties of (2,4-dinitrophenyl)methanesulfonyl chloride?
(2,4-dinitrophenyl)methanesulfonyl chloride has a molecular weight of 280.64 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl)methanesulfonyl chloride is sourced from PubChem (CID 18411991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).