1-methyl-4-(sulfinosulfamoyl)benzene

C7H9NO4S2 — CID 57311517

IUPAC1-methyl-4-(sulfinosulfamoyl)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)
InChIKeyKGDCBCQPCARZIV-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.41
Rot. Bonds3

About 1-methyl-4-(sulfinosulfamoyl)benzene

1-methyl-4-(sulfinosulfamoyl)benzene (PubChem CID 57311517) has the molecular formula C7H9NO4S2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-methyl-4-(sulfinosulfamoyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(sulfinosulfamoyl)benzene
PubChem CID57311517
Molecular FormulaC7H9NO4S2
Molecular Weight235.29 g/mol
Exact Mass235.00
IUPAC Name1-methyl-4-(sulfinosulfamoyl)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)
InChIKeyKGDCBCQPCARZIV-UHFFFAOYSA-N
XLogP0.41
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(sulfinatosulfamoyl)benzene
CID 57311516
4-methyl-N-[methyl(propan-2-ylidene)-λ4-sulfanyl]benzenesulfonamide
CID 123730201
N-(2-bromoprop-2-enylsulfinyl)-4-methylbenzenesulfonamide
CID 5256430
[(4-methylphenyl)sulfonylhydrazinylidene]methanesulfinic acid
CID 162411258
4-methyl-N-oxidobenzenesulfonamide
CID 141387140
1-methyl-4-(sulfinoamino)benzene
CID 19072501
4-methylbenzenesulfonohydrazide
CID 15303
N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 4994558
methyl N-[(4-methylphenyl)sulfonylamino]carbamate
CID 795389
N-(hydroxymethyl)-4-methylbenzenesulfonamide;methane
CID 161281270
(4-methylphenyl)sulfonylurea;urea
CID 160676948
4-methyl-N-[(E)-3-phenylbut-2-enyl]sulfinylbenzenesulfonamide
CID 12614365

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(sulfinosulfamoyl)benzene?
The IUPAC name of 1-methyl-4-(sulfinosulfamoyl)benzene (CID 57311517) is 1-methyl-4-(sulfinosulfamoyl)benzene.
What is the SMILES notation for 1-methyl-4-(sulfinosulfamoyl)benzene?
The canonical SMILES for 1-methyl-4-(sulfinosulfamoyl)benzene is Cc1ccc(S(=O)(=O)NS(=O)O)cc1.
What is the InChIKey of 1-methyl-4-(sulfinosulfamoyl)benzene?
The InChIKey is KGDCBCQPCARZIV-UHFFFAOYSA-N. 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).
What are the key properties of 1-methyl-4-(sulfinosulfamoyl)benzene?
1-methyl-4-(sulfinosulfamoyl)benzene has a molecular weight of 235.29 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(sulfinosulfamoyl)benzene is sourced from PubChem (CID 57311517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).