5-nitrobenzene-1,3-disulfonyl chloride;toluene

C13H11Cl2NO6S2 — CID 172969890

IUPAC5-nitrobenzene-1,3-disulfonyl chloride;toluene
SMILESCc1ccccc1.O=[N+]([O-])c1cc(S(=O)(=O)Cl)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C7H8.C6H3Cl2NO6S2/c1-7-5-3-2-4-6-7;7-16(12,13)5-1-4(9(10)11)2-6(3-5)17(8,14)15/h2-6H,1H3;1-3H
InChIKeyJQSWRXOCIOHGEW-UHFFFAOYSA-N
MW412.27 g/mol
LogP3.44
Rot. Bonds3

About 5-nitrobenzene-1,3-disulfonyl chloride;toluene

5-nitrobenzene-1,3-disulfonyl chloride;toluene (PubChem CID 172969890) has the molecular formula C13H11Cl2NO6S2 and a molecular weight of 412.27 g/mol. Its IUPAC name is 5-nitrobenzene-1,3-disulfonyl chloride;toluene.

Molecular Properties

Compound Name5-nitrobenzene-1,3-disulfonyl chloride;toluene
PubChem CID172969890
Molecular FormulaC13H11Cl2NO6S2
Molecular Weight412.27 g/mol
Exact Mass410.94
IUPAC Name5-nitrobenzene-1,3-disulfonyl chloride;toluene
SMILESCc1ccccc1.O=[N+]([O-])c1cc(S(=O)(=O)Cl)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C7H8.C6H3Cl2NO6S2/c1-7-5-3-2-4-6-7;7-16(12,13)5-1-4(9(10)11)2-6(3-5)17(8,14)15/h2-6H,1H3;1-3H
InChIKeyJQSWRXOCIOHGEW-UHFFFAOYSA-N
XLogP3.44
TPSA111.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 53.44
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'}

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Related Compounds

methane;nitrobenzene;sulfuryl dichloride
CID 174890288
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CID 172969456
3-methyl-5-nitrobenzenesulfonyl fluoride
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1-nitro-4-phenylbenzene;sulfurochloridic acid
CID 23180093
3-iodo-2-methyl-5-nitrobenzenesulfonyl chloride
CID 172969412
1-methyl-3-nitrobenzene
CID 7422
N-(3,5-dinitrophenyl)-4-methylbenzenesulfonamide
CID 169370127
N-(benzenesulfonyl)-N-(4-methylphenyl)-3,5-dinitrobenzamide
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Frequently Asked Questions

What is the IUPAC name of 5-nitrobenzene-1,3-disulfonyl chloride;toluene?
The IUPAC name of 5-nitrobenzene-1,3-disulfonyl chloride;toluene (CID 172969890) is 5-nitrobenzene-1,3-disulfonyl chloride;toluene.
What is the SMILES notation for 5-nitrobenzene-1,3-disulfonyl chloride;toluene?
The canonical SMILES for 5-nitrobenzene-1,3-disulfonyl chloride;toluene is Cc1ccccc1.O=[N+]([O-])c1cc(S(=O)(=O)Cl)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 5-nitrobenzene-1,3-disulfonyl chloride;toluene?
The InChIKey is JQSWRXOCIOHGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C6H3Cl2NO6S2/c1-7-5-3-2-4-6-7;7-16(12,13)5-1-4(9(10)11)2-6(3-5)17(8,14)15/h2-6H,1H3;1-3H.
What are the key properties of 5-nitrobenzene-1,3-disulfonyl chloride;toluene?
5-nitrobenzene-1,3-disulfonyl chloride;toluene has a molecular weight of 412.27 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitrobenzene-1,3-disulfonyl chloride;toluene is sourced from PubChem (CID 172969890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).