iodo 2,4-dinitrobenzenesulfonate

C6H3IN2O7S — CID 141193318

IUPACiodo 2,4-dinitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)OI)c([N+](=O)[O-])c1
InChIInChI=1S/C6H3IN2O7S/c7-16-17(14,15)6-2-1-4(8(10)11)3-5(6)9(12)13/h1-3H
InChIKeyLQJTZNFEAAVSDE-UHFFFAOYSA-N
MW374.07 g/mol
LogP1.56
Rot. Bonds4

About iodo 2,4-dinitrobenzenesulfonate

iodo 2,4-dinitrobenzenesulfonate (PubChem CID 141193318) has the molecular formula C6H3IN2O7S and a molecular weight of 374.07 g/mol. Its IUPAC name is iodo 2,4-dinitrobenzenesulfonate.

Molecular Properties

Compound Nameiodo 2,4-dinitrobenzenesulfonate
PubChem CID141193318
Molecular FormulaC6H3IN2O7S
Molecular Weight374.07 g/mol
Exact Mass373.87
IUPAC Nameiodo 2,4-dinitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)OI)c([N+](=O)[O-])c1
InChIInChI=1S/C6H3IN2O7S/c7-16-17(14,15)6-2-1-4(8(10)11)3-5(6)9(12)13/h1-3H
InChIKeyLQJTZNFEAAVSDE-UHFFFAOYSA-N
XLogP1.56
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.07
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-chloroethyl 2,4-dinitrobenzenesulfonate
CID 4139852
2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene
CID 611987
(2,4-dinitrophenyl)sulfonylazanide;yttrium
CID 58710597
2,4-dinitrobenzenesulfonohydrazide
CID 12561635
2,4-dinitro-1-(trinitromethylsulfonyl)benzene
CID 71443667
(2-trimethylsilylphenyl) 2,4-dinitrobenzenesulfonate
CID 139192155
[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,4-dinitrobenzenesulfonate
CID 125498880
2-(2,4-dinitrophenyl)sulfonylbenzene-1,3-diamine
CID 175087737
methyl 2-[2-(2,4-dinitrophenyl)sulfonylanilino]acetate
CID 18363996
2-(2,4-dinitrophenyl)sulfonylnaphthalene
CID 3090496
4-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline
CID 4661592
1-[(E)-4-chlorobut-2-enyl]sulfonyl-2,4-dinitrobenzene
CID 5382603

Frequently Asked Questions

What is the IUPAC name of iodo 2,4-dinitrobenzenesulfonate?
The IUPAC name of iodo 2,4-dinitrobenzenesulfonate (CID 141193318) is iodo 2,4-dinitrobenzenesulfonate.
What is the SMILES notation for iodo 2,4-dinitrobenzenesulfonate?
The canonical SMILES for iodo 2,4-dinitrobenzenesulfonate is O=[N+]([O-])c1ccc(S(=O)(=O)OI)c([N+](=O)[O-])c1.
What is the InChIKey of iodo 2,4-dinitrobenzenesulfonate?
The InChIKey is LQJTZNFEAAVSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3IN2O7S/c7-16-17(14,15)6-2-1-4(8(10)11)3-5(6)9(12)13/h1-3H.
What are the key properties of iodo 2,4-dinitrobenzenesulfonate?
iodo 2,4-dinitrobenzenesulfonate has a molecular weight of 374.07 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 2,4-dinitrobenzenesulfonate is sourced from PubChem (CID 141193318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).