2-chloroethyl 2,4-dinitrobenzenesulfonate

C8H7ClN2O7S — CID 4139852

IUPAC2-chloroethyl 2,4-dinitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)OCCCl)c([N+](=O)[O-])c1
InChIInChI=1S/C8H7ClN2O7S/c9-3-4-18-19(16,17)8-2-1-6(10(12)13)5-7(8)11(14)15/h1-2,5H,3-4H2
InChIKeyITMCKRNFXSQMNV-UHFFFAOYSA-N
MW310.67 g/mol
LogP1.45
Rot. Bonds6

About 2-chloroethyl 2,4-dinitrobenzenesulfonate

2-chloroethyl 2,4-dinitrobenzenesulfonate (PubChem CID 4139852) has the molecular formula C8H7ClN2O7S and a molecular weight of 310.67 g/mol. Its IUPAC name is 2-chloroethyl 2,4-dinitrobenzenesulfonate.

Molecular Properties

Compound Name2-chloroethyl 2,4-dinitrobenzenesulfonate
PubChem CID4139852
Molecular FormulaC8H7ClN2O7S
Molecular Weight310.67 g/mol
Exact Mass309.97
IUPAC Name2-chloroethyl 2,4-dinitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)OCCCl)c([N+](=O)[O-])c1
InChIInChI=1S/C8H7ClN2O7S/c9-3-4-18-19(16,17)8-2-1-6(10(12)13)5-7(8)11(14)15/h1-2,5H,3-4H2
InChIKeyITMCKRNFXSQMNV-UHFFFAOYSA-N
XLogP1.45
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.67
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

iodo 2,4-dinitrobenzenesulfonate
CID 141193318
(2-trimethylsilylphenyl) 2,4-dinitrobenzenesulfonate
CID 139192155
1-[(E)-4-chlorobut-2-enyl]sulfonyl-2,4-dinitrobenzene
CID 5382603
(2,4-dinitrophenyl)sulfonylazanide;yttrium
CID 58710597
2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene
CID 611987
2,4-dinitrobenzenesulfonohydrazide
CID 12561635
2,4-dinitro-1-(trinitromethylsulfonyl)benzene
CID 71443667
[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,4-dinitrobenzenesulfonate
CID 125498880
(2,4-dinitrophenyl)methanesulfonyl chloride
CID 18411991
2-(2,4-dinitrophenyl)sulfonylbenzene-1,3-diamine
CID 175087737
2-(2,4-dinitroanilino)acetate
CID 4738135
methyl 2-[2-(2,4-dinitrophenyl)sulfonylanilino]acetate
CID 18363996

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 2,4-dinitrobenzenesulfonate?
The IUPAC name of 2-chloroethyl 2,4-dinitrobenzenesulfonate (CID 4139852) is 2-chloroethyl 2,4-dinitrobenzenesulfonate.
What is the SMILES notation for 2-chloroethyl 2,4-dinitrobenzenesulfonate?
The canonical SMILES for 2-chloroethyl 2,4-dinitrobenzenesulfonate is O=[N+]([O-])c1ccc(S(=O)(=O)OCCCl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-chloroethyl 2,4-dinitrobenzenesulfonate?
The InChIKey is ITMCKRNFXSQMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O7S/c9-3-4-18-19(16,17)8-2-1-6(10(12)13)5-7(8)11(14)15/h1-2,5H,3-4H2.
What are the key properties of 2-chloroethyl 2,4-dinitrobenzenesulfonate?
2-chloroethyl 2,4-dinitrobenzenesulfonate has a molecular weight of 310.67 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 2,4-dinitrobenzenesulfonate is sourced from PubChem (CID 4139852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).