3-carbamoyl-4-methoxybenzenesulfinic acid

C8H9NO4S — CID 130538060

IUPAC3-carbamoyl-4-methoxybenzenesulfinic acid
SMILESCOc1ccc(S(=O)O)cc1C(N)=O
InChIInChI=1S/C8H9NO4S/c1-13-7-3-2-5(14(11)12)4-6(7)8(9)10/h2-4H,1H3,(H2,9,10)(H,11,12)
InChIKeyORKHLRISPIOULZ-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.37
Rot. Bonds3

About 3-carbamoyl-4-methoxybenzenesulfinic acid

3-carbamoyl-4-methoxybenzenesulfinic acid (PubChem CID 130538060) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 3-carbamoyl-4-methoxybenzenesulfinic acid.

Molecular Properties

Compound Name3-carbamoyl-4-methoxybenzenesulfinic acid
PubChem CID130538060
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name3-carbamoyl-4-methoxybenzenesulfinic acid
SMILESCOc1ccc(S(=O)O)cc1C(N)=O
InChIInChI=1S/C8H9NO4S/c1-13-7-3-2-5(14(11)12)4-6(7)8(9)10/h2-4H,1H3,(H2,9,10)(H,11,12)
InChIKeyORKHLRISPIOULZ-UHFFFAOYSA-N
XLogP0.37
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.37
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

4-methoxy-3-methoxycarbonylbenzenesulfinic acid
CID 165455471
3-formyl-4-methoxybenzenesulfinic acid
CID 138566967
4-fluoro-3-methoxybenzenesulfinic acid
CID 58229289
methyl 2-methoxy-5-methylsulfinylbenzoate
CID 18464431
2-methoxy-5-sulfamoylbenzamide;hydrochloride
CID 22748858
4,8-dimethoxynaphthalene-1,5-dicarboxamide
CID 100971321
2,5-dimethoxy-4-methylbenzamide
CID 82491295
1,4,5,8-tetramethoxynaphthalene-2-carboxamide
CID 15362247
5-(1,3-dihydroxypropan-2-ylsulfamoyl)-2-methoxybenzamide
CID 65314128
5-(tert-butylsulfamoyl)-2-methoxybenzamide
CID 42562024
2-(2-methoxy-5-methylphenyl)benzamide
CID 66715055
4-chloro-2-methoxybenzamide
CID 19741766

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-4-methoxybenzenesulfinic acid?
The IUPAC name of 3-carbamoyl-4-methoxybenzenesulfinic acid (CID 130538060) is 3-carbamoyl-4-methoxybenzenesulfinic acid.
What is the SMILES notation for 3-carbamoyl-4-methoxybenzenesulfinic acid?
The canonical SMILES for 3-carbamoyl-4-methoxybenzenesulfinic acid is COc1ccc(S(=O)O)cc1C(N)=O.
What is the InChIKey of 3-carbamoyl-4-methoxybenzenesulfinic acid?
The InChIKey is ORKHLRISPIOULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c1-13-7-3-2-5(14(11)12)4-6(7)8(9)10/h2-4H,1H3,(H2,9,10)(H,11,12).
What are the key properties of 3-carbamoyl-4-methoxybenzenesulfinic acid?
3-carbamoyl-4-methoxybenzenesulfinic acid has a molecular weight of 215.23 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-4-methoxybenzenesulfinic acid is sourced from PubChem (CID 130538060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).