4-(methylsulfamoyl)benzenesulfinate

C7H8NO4S2- — CID 156531858

IUPAC4-(methylsulfamoyl)benzenesulfinate
SMILESCNS(=O)(=O)c1ccc(S(=O)[O-])cc1
InChIInChI=1S/C7H9NO4S2/c1-8-14(11,12)7-4-2-6(3-5-7)13(9)10/h2-5,8H,1H3,(H,9,10)/p-1
InChIKeyHDWHLFLTGPCSMO-UHFFFAOYSA-M
MW234.28 g/mol
LogP-0.17
Rot. Bonds3

About 4-(methylsulfamoyl)benzenesulfinate

4-(methylsulfamoyl)benzenesulfinate (PubChem CID 156531858) has the molecular formula C7H8NO4S2- and a molecular weight of 234.28 g/mol. Its IUPAC name is 4-(methylsulfamoyl)benzenesulfinate.

Molecular Properties

Compound Name4-(methylsulfamoyl)benzenesulfinate
PubChem CID156531858
Molecular FormulaC7H8NO4S2-
Molecular Weight234.28 g/mol
Exact Mass233.99
IUPAC Name4-(methylsulfamoyl)benzenesulfinate
SMILESCNS(=O)(=O)c1ccc(S(=O)[O-])cc1
InChIInChI=1S/C7H9NO4S2/c1-8-14(11,12)7-4-2-6(3-5-7)13(9)10/h2-5,8H,1H3,(H,9,10)/p-1
InChIKeyHDWHLFLTGPCSMO-UHFFFAOYSA-M
XLogP-0.17
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-(methylamino)benzenesulfonamide
CID 15049669
potassium 4-chloro-N-methylbenzenesulfonamide
CID 21293199
4-formyl-N-methylbenzenesulfonamide
CID 14327177
potassium;4-chloro-N-methylbenzenesulfonamide;hydride
CID 173400421
ethane;methane;N-methylbenzenesulfonamide
CID 159487495
4-[(4-chlorophenyl)sulfonylcarbamoyl]benzenesulfinate
CID 23213583
4-N-(3-hydroxypropyl)-1-N-methylbenzene-1,4-disulfonamide
CID 43501515
cadmium(2+);bis(4-methylbenzenesulfinate)
CID 139758343
barium(2+);bis(4-methylbenzenesulfinate)
CID 87486582
CID 59436624
CID 59436624
4-(2-aminopropan-2-yl)-N-methylbenzenesulfonamide
CID 84692052
4-(methylsulfamoyl)benzamide
CID 43241290

Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfamoyl)benzenesulfinate?
The IUPAC name of 4-(methylsulfamoyl)benzenesulfinate (CID 156531858) is 4-(methylsulfamoyl)benzenesulfinate.
What is the SMILES notation for 4-(methylsulfamoyl)benzenesulfinate?
The canonical SMILES for 4-(methylsulfamoyl)benzenesulfinate is CNS(=O)(=O)c1ccc(S(=O)[O-])cc1.
What is the InChIKey of 4-(methylsulfamoyl)benzenesulfinate?
The InChIKey is HDWHLFLTGPCSMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9NO4S2/c1-8-14(11,12)7-4-2-6(3-5-7)13(9)10/h2-5,8H,1H3,(H,9,10)/p-1.
What are the key properties of 4-(methylsulfamoyl)benzenesulfinate?
4-(methylsulfamoyl)benzenesulfinate has a molecular weight of 234.28 g/mol, XLogP of -0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfamoyl)benzenesulfinate is sourced from PubChem (CID 156531858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).