methane;nitrobenzene;sulfuryl dichloride

C7H9Cl2NO4S — CID 174890288

IUPACmethane;nitrobenzene;sulfuryl dichloride
SMILESC.O=S(=O)(Cl)Cl.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.CH4.Cl2O2S/c8-7(9)6-4-2-1-3-5-6;;1-5(2,3)4/h1-5H;1H4;
InChIKeyDLQTUFCUHDVBFL-UHFFFAOYSA-N
MW274.12 g/mol
LogP2.94
Rot. Bonds1

About methane;nitrobenzene;sulfuryl dichloride

methane;nitrobenzene;sulfuryl dichloride (PubChem CID 174890288) has the molecular formula C7H9Cl2NO4S and a molecular weight of 274.12 g/mol. Its IUPAC name is methane;nitrobenzene;sulfuryl dichloride.

Molecular Properties

Compound Namemethane;nitrobenzene;sulfuryl dichloride
PubChem CID174890288
Molecular FormulaC7H9Cl2NO4S
Molecular Weight274.12 g/mol
Exact Mass272.96
IUPAC Namemethane;nitrobenzene;sulfuryl dichloride
SMILESC.O=S(=O)(Cl)Cl.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.CH4.Cl2O2S/c8-7(9)6-4-2-1-3-5-6;;1-5(2,3)4/h1-5H;1H4;
InChIKeyDLQTUFCUHDVBFL-UHFFFAOYSA-N
XLogP2.94
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 52.94
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

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CID 175081715
nitrobenzene;sulfamide
CID 19382092
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CID 174282180
azane;nitrobenzene
CID 23197461
benzene;iron;nitrobenzene
CID 174446919
calcium nitrobenzene
CID 67916702
azanium nitrobenzene
CID 22989049
carbonic acid;methane;nitrobenzene
CID 173344007
iron(3+);nitrobenzene;trichloride
CID 70503336
magnesium;hydride;nitrobenzene
CID 173371093
nitrobenzene;sulfanol
CID 174553859

Frequently Asked Questions

What is the IUPAC name of methane;nitrobenzene;sulfuryl dichloride?
The IUPAC name of methane;nitrobenzene;sulfuryl dichloride (CID 174890288) is methane;nitrobenzene;sulfuryl dichloride.
What is the SMILES notation for methane;nitrobenzene;sulfuryl dichloride?
The canonical SMILES for methane;nitrobenzene;sulfuryl dichloride is C.O=S(=O)(Cl)Cl.O=[N+]([O-])c1ccccc1.
What is the InChIKey of methane;nitrobenzene;sulfuryl dichloride?
The InChIKey is DLQTUFCUHDVBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2.CH4.Cl2O2S/c8-7(9)6-4-2-1-3-5-6;;1-5(2,3)4/h1-5H;1H4;.
What are the key properties of methane;nitrobenzene;sulfuryl dichloride?
methane;nitrobenzene;sulfuryl dichloride has a molecular weight of 274.12 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;nitrobenzene;sulfuryl dichloride is sourced from PubChem (CID 174890288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).