methyl 3-nitrobenzoate;sulfuryl dichloride

C8H7Cl2NO6S — CID 160807486

IUPACmethyl 3-nitrobenzoate;sulfuryl dichloride
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1.O=S(=O)(Cl)Cl
InChIInChI=1S/C8H7NO4.Cl2O2S/c1-13-8(10)6-3-2-4-7(5-6)9(11)12;1-5(2,3)4/h2-5H,1H3;
InChIKeySDWNUOYKZJSCMF-UHFFFAOYSA-N
MW316.12 g/mol
LogP2.09
Rot. Bonds2

About methyl 3-nitrobenzoate;sulfuryl dichloride

methyl 3-nitrobenzoate;sulfuryl dichloride (PubChem CID 160807486) has the molecular formula C8H7Cl2NO6S and a molecular weight of 316.12 g/mol. Its IUPAC name is methyl 3-nitrobenzoate;sulfuryl dichloride.

Molecular Properties

Compound Namemethyl 3-nitrobenzoate;sulfuryl dichloride
PubChem CID160807486
Molecular FormulaC8H7Cl2NO6S
Molecular Weight316.12 g/mol
Exact Mass314.94
IUPAC Namemethyl 3-nitrobenzoate;sulfuryl dichloride
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1.O=S(=O)(Cl)Cl
InChIInChI=1S/C8H7NO4.Cl2O2S/c1-13-8(10)6-3-2-4-7(5-6)9(11)12;1-5(2,3)4/h2-5H,1H3;
InChIKeySDWNUOYKZJSCMF-UHFFFAOYSA-N
XLogP2.09
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.12
LogP ≤ 52.09
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

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(3-nitrobenzoyl) 3-nitrobenzoate
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1-methoxy-3-nitrobenzene;sulfuryl dichloride
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methyl 3-[(4-nitrophenyl)methylsulfonylcarbamoyl]benzoate
CID 55823846
prop-1-en-2-yl 3-nitrobenzoate
CID 11413099
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CID 58869357

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitrobenzoate;sulfuryl dichloride?
The IUPAC name of methyl 3-nitrobenzoate;sulfuryl dichloride (CID 160807486) is methyl 3-nitrobenzoate;sulfuryl dichloride.
What is the SMILES notation for methyl 3-nitrobenzoate;sulfuryl dichloride?
The canonical SMILES for methyl 3-nitrobenzoate;sulfuryl dichloride is COC(=O)c1cccc([N+](=O)[O-])c1.O=S(=O)(Cl)Cl.
What is the InChIKey of methyl 3-nitrobenzoate;sulfuryl dichloride?
The InChIKey is SDWNUOYKZJSCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4.Cl2O2S/c1-13-8(10)6-3-2-4-7(5-6)9(11)12;1-5(2,3)4/h2-5H,1H3;.
What are the key properties of methyl 3-nitrobenzoate;sulfuryl dichloride?
methyl 3-nitrobenzoate;sulfuryl dichloride has a molecular weight of 316.12 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitrobenzoate;sulfuryl dichloride is sourced from PubChem (CID 160807486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).