4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzenesulfinic acid

C14H13NO6S2 — CID 130460984

IUPAC4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzenesulfinic acid
SMILESO=S(O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C14H13NO6S2/c16-22(17)11-2-4-12(5-3-11)23(18,19)15-8-10-1-6-13-14(7-10)21-9-20-13/h1-7,15H,8-9H2,(H,16,17)
InChIKeyMVOQVOGECLHYQO-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.47
Rot. Bonds5

About 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzenesulfinic acid

4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzenesulfinic acid (PubChem CID 130460984) has the molecular formula C14H13NO6S2 and a molecular weight of 355.39 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzenesulfinic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzenesulfinic acid
PubChem CID130460984
Molecular FormulaC14H13NO6S2
Molecular Weight355.39 g/mol
Exact Mass355.02
IUPAC Name4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzenesulfinic acid
SMILESO=S(O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C14H13NO6S2/c16-22(17)11-2-4-12(5-3-11)23(18,19)15-8-10-1-6-13-14(7-10)21-9-20-13/h1-7,15H,8-9H2,(H,16,17)
InChIKeyMVOQVOGECLHYQO-UHFFFAOYSA-N
XLogP1.47
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide
CID 171432447
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide
CID 171432418
N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide
CID 19680671
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
CID 741468
N-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-bromoacetamide
CID 57405329
N-(1,3-benzodioxol-5-ylmethyl)-4-hexylbenzenesulfonamide
CID 84556940
N-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110781069
3-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzenesulfonamide
CID 57405504
N-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 39439652

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzenesulfinic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzenesulfinic acid (CID 130460984) is 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzenesulfinic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzenesulfinic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzenesulfinic acid is O=S(O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzenesulfinic acid?
The InChIKey is MVOQVOGECLHYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6S2/c16-22(17)11-2-4-12(5-3-11)23(18,19)15-8-10-1-6-13-14(7-10)21-9-20-13/h1-7,15H,8-9H2,(H,16,17).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzenesulfinic acid?
4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzenesulfinic acid has a molecular weight of 355.39 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzenesulfinic acid is sourced from PubChem (CID 130460984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).