[(4-methylphenyl)sulfonylhydrazinylidene]methanesulfinic acid

C8H10N2O4S2 — CID 162411258

IUPAC[(4-methylphenyl)sulfonylhydrazinylidene]methanesulfinic acid
SMILESCc1ccc(S(=O)(=O)NN=CS(=O)O)cc1
InChIInChI=1S/C8H10N2O4S2/c1-7-2-4-8(5-3-7)16(13,14)10-9-6-15(11)12/h2-6,10H,1H3,(H,11,12)
InChIKeyFXBJXOAZKFPDHT-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.44
Rot. Bonds4

About [(4-methylphenyl)sulfonylhydrazinylidene]methanesulfinic acid

[(4-methylphenyl)sulfonylhydrazinylidene]methanesulfinic acid (PubChem CID 162411258) has the molecular formula C8H10N2O4S2 and a molecular weight of 262.31 g/mol. Its IUPAC name is [(4-methylphenyl)sulfonylhydrazinylidene]methanesulfinic acid.

Molecular Properties

Compound Name[(4-methylphenyl)sulfonylhydrazinylidene]methanesulfinic acid
PubChem CID162411258
Molecular FormulaC8H10N2O4S2
Molecular Weight262.31 g/mol
Exact Mass262.01
IUPAC Name[(4-methylphenyl)sulfonylhydrazinylidene]methanesulfinic acid
SMILESCc1ccc(S(=O)(=O)NN=CS(=O)O)cc1
InChIInChI=1S/C8H10N2O4S2/c1-7-2-4-8(5-3-7)16(13,14)10-9-6-15(11)12/h2-6,10H,1H3,(H,11,12)
InChIKeyFXBJXOAZKFPDHT-UHFFFAOYSA-N
XLogP0.44
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[(Z)-3-methylbut-2-enylideneamino]benzenesulfonamide
CID 101106192
1-methyl-4-(sulfinosulfamoyl)benzene
CID 57311517
1-methyl-4-(sulfinatosulfamoyl)benzene
CID 57311516
4-methyl-N-[(E)-[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexylidene]amino]benzenesulfonamide
CID 170858151
N-[(Z)-(3-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 6042730
bromoethene;4-methyl-N-(methylideneamino)benzenesulfonamide
CID 123614271
N-(4-methylphenyl)sulfonyl-2-oxoethanehydrazonoyl chloride
CID 57088982
N-[(Z)-(4-methylphenyl)methylideneamino]benzenesulfonamide
CID 5387407
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 135541690
2-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]benzoic acid
CID 74699055
N-[(2-fluoro-4-methylphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 174212459
4-methyl-N-[(E)-[4-[(E)-2-phenylethenyl]phenyl]methylideneamino]benzenesulfonamide
CID 162516902

Frequently Asked Questions

What is the IUPAC name of [(4-methylphenyl)sulfonylhydrazinylidene]methanesulfinic acid?
The IUPAC name of [(4-methylphenyl)sulfonylhydrazinylidene]methanesulfinic acid (CID 162411258) is [(4-methylphenyl)sulfonylhydrazinylidene]methanesulfinic acid.
What is the SMILES notation for [(4-methylphenyl)sulfonylhydrazinylidene]methanesulfinic acid?
The canonical SMILES for [(4-methylphenyl)sulfonylhydrazinylidene]methanesulfinic acid is Cc1ccc(S(=O)(=O)NN=CS(=O)O)cc1.
What is the InChIKey of [(4-methylphenyl)sulfonylhydrazinylidene]methanesulfinic acid?
The InChIKey is FXBJXOAZKFPDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S2/c1-7-2-4-8(5-3-7)16(13,14)10-9-6-15(11)12/h2-6,10H,1H3,(H,11,12).
What are the key properties of [(4-methylphenyl)sulfonylhydrazinylidene]methanesulfinic acid?
[(4-methylphenyl)sulfonylhydrazinylidene]methanesulfinic acid has a molecular weight of 262.31 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylphenyl)sulfonylhydrazinylidene]methanesulfinic acid is sourced from PubChem (CID 162411258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).