(4-chlorophenyl)sulfonyl-diazomethanesulfinate

C7H4ClN2O4S2- — CID 90260197

IUPAC(4-chlorophenyl)sulfonyl-diazomethanesulfinate
SMILES[N-]=[N+]=C(S(=O)[O-])S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C7H5ClN2O4S2/c8-5-1-3-6(4-2-5)16(13,14)7(10-9)15(11)12/h1-4H,(H,11,12)/p-1
InChIKeyZETZCAVDGBGNKR-UHFFFAOYSA-M
MW279.71 g/mol
LogP0.58
Rot. Bonds1

About (4-chlorophenyl)sulfonyl-diazomethanesulfinate

(4-chlorophenyl)sulfonyl-diazomethanesulfinate (PubChem CID 90260197) has the molecular formula C7H4ClN2O4S2- and a molecular weight of 279.71 g/mol. Its IUPAC name is (4-chlorophenyl)sulfonyl-diazomethanesulfinate.

Molecular Properties

Compound Name(4-chlorophenyl)sulfonyl-diazomethanesulfinate
PubChem CID90260197
Molecular FormulaC7H4ClN2O4S2-
Molecular Weight279.71 g/mol
Exact Mass278.93
IUPAC Name(4-chlorophenyl)sulfonyl-diazomethanesulfinate
SMILES[N-]=[N+]=C(S(=O)[O-])S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C7H5ClN2O4S2/c8-5-1-3-6(4-2-5)16(13,14)7(10-9)15(11)12/h1-4H,(H,11,12)/p-1
InChIKeyZETZCAVDGBGNKR-UHFFFAOYSA-M
XLogP0.58
TPSA110.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.71
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)sulfonyl-diazomethanesulfinate?
The IUPAC name of (4-chlorophenyl)sulfonyl-diazomethanesulfinate (CID 90260197) is (4-chlorophenyl)sulfonyl-diazomethanesulfinate.
What is the SMILES notation for (4-chlorophenyl)sulfonyl-diazomethanesulfinate?
The canonical SMILES for (4-chlorophenyl)sulfonyl-diazomethanesulfinate is [N-]=[N+]=C(S(=O)[O-])S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)sulfonyl-diazomethanesulfinate?
The InChIKey is ZETZCAVDGBGNKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5ClN2O4S2/c8-5-1-3-6(4-2-5)16(13,14)7(10-9)15(11)12/h1-4H,(H,11,12)/p-1.
What are the key properties of (4-chlorophenyl)sulfonyl-diazomethanesulfinate?
(4-chlorophenyl)sulfonyl-diazomethanesulfinate has a molecular weight of 279.71 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)sulfonyl-diazomethanesulfinate is sourced from PubChem (CID 90260197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).