1-methyl-4-(sulfinatosulfamoyl)benzene

C7H8NO4S2- — CID 57311516

IUPAC1-methyl-4-(sulfinatosulfamoyl)benzene
SMILESCc1ccc(S(=O)(=O)NS(=O)[O-])cc1
InChIInChI=1S/C7H9NO4S2/c1-6-2-4-7(5-3-6)14(11,12)8-13(9)10/h2-5,8H,1H3,(H,9,10)/p-1
InChIKeyKGDCBCQPCARZIV-UHFFFAOYSA-M
MW234.28 g/mol
LogP0.07
Rot. Bonds3

About 1-methyl-4-(sulfinatosulfamoyl)benzene

1-methyl-4-(sulfinatosulfamoyl)benzene (PubChem CID 57311516) has the molecular formula C7H8NO4S2- and a molecular weight of 234.28 g/mol. Its IUPAC name is 1-methyl-4-(sulfinatosulfamoyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(sulfinatosulfamoyl)benzene
PubChem CID57311516
Molecular FormulaC7H8NO4S2-
Molecular Weight234.28 g/mol
Exact Mass233.99
IUPAC Name1-methyl-4-(sulfinatosulfamoyl)benzene
SMILESCc1ccc(S(=O)(=O)NS(=O)[O-])cc1
InChIInChI=1S/C7H9NO4S2/c1-6-2-4-7(5-3-6)14(11,12)8-13(9)10/h2-5,8H,1H3,(H,9,10)/p-1
InChIKeyKGDCBCQPCARZIV-UHFFFAOYSA-M
XLogP0.07
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 ≤ 50.07
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

1-methyl-4-(sulfinosulfamoyl)benzene
CID 57311517
4-methyl-N-[methyl(propan-2-ylidene)-λ4-sulfanyl]benzenesulfonamide
CID 123730201
4-methyl-N-oxidobenzenesulfonamide
CID 141387140
4-methylbenzenesulfonohydrazide
CID 15303
N-(2-bromoprop-2-enylsulfinyl)-4-methylbenzenesulfonamide
CID 5256430
N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 4994558
[(4-methylphenyl)sulfonylhydrazinylidene]methanesulfinic acid
CID 162411258
1-methyl-4-(4-methylphenyl)sulfonylsulfinylsulfonylbenzene
CID 175732913
N'-(4-hydroxyphenyl)-4-methylbenzenesulfonohydrazide
CID 102581250
4-methyl-N-(6-methyl-3-pyridinyl)benzenesulfonamide
CID 84581619
N-[tert-butyl(dimethyl)silyl]-4-methylbenzenesulfonamide
CID 91736357
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(sulfinatosulfamoyl)benzene?
The IUPAC name of 1-methyl-4-(sulfinatosulfamoyl)benzene (CID 57311516) is 1-methyl-4-(sulfinatosulfamoyl)benzene.
What is the SMILES notation for 1-methyl-4-(sulfinatosulfamoyl)benzene?
The canonical SMILES for 1-methyl-4-(sulfinatosulfamoyl)benzene is Cc1ccc(S(=O)(=O)NS(=O)[O-])cc1.
What is the InChIKey of 1-methyl-4-(sulfinatosulfamoyl)benzene?
The InChIKey is KGDCBCQPCARZIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9NO4S2/c1-6-2-4-7(5-3-6)14(11,12)8-13(9)10/h2-5,8H,1H3,(H,9,10)/p-1.
What are the key properties of 1-methyl-4-(sulfinatosulfamoyl)benzene?
1-methyl-4-(sulfinatosulfamoyl)benzene has a molecular weight of 234.28 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(sulfinatosulfamoyl)benzene is sourced from PubChem (CID 57311516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).