5-bromo-2-carbamoylbenzenesulfinic acid

C7H6BrNO3S — CID 129046862

IUPAC5-bromo-2-carbamoylbenzenesulfinic acid
SMILESNC(=O)c1ccc(Br)cc1S(=O)O
InChIInChI=1S/C7H6BrNO3S/c8-4-1-2-5(7(9)10)6(3-4)13(11)12/h1-3H,(H2,9,10)(H,11,12)
InChIKeyGIKDKAIVUDRYRR-UHFFFAOYSA-N
MW264.10 g/mol
LogP1.13
Rot. Bonds2

About 5-bromo-2-carbamoylbenzenesulfinic acid

5-bromo-2-carbamoylbenzenesulfinic acid (PubChem CID 129046862) has the molecular formula C7H6BrNO3S and a molecular weight of 264.10 g/mol. Its IUPAC name is 5-bromo-2-carbamoylbenzenesulfinic acid.

Molecular Properties

Compound Name5-bromo-2-carbamoylbenzenesulfinic acid
PubChem CID129046862
Molecular FormulaC7H6BrNO3S
Molecular Weight264.10 g/mol
Exact Mass262.93
IUPAC Name5-bromo-2-carbamoylbenzenesulfinic acid
SMILESNC(=O)c1ccc(Br)cc1S(=O)O
InChIInChI=1S/C7H6BrNO3S/c8-4-1-2-5(7(9)10)6(3-4)13(11)12/h1-3H,(H2,9,10)(H,11,12)
InChIKeyGIKDKAIVUDRYRR-UHFFFAOYSA-N
XLogP1.13
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.10
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-carbamoyl-1-(sulfinoamino)benzene
CID 174718370
4-bromo-2-fluorobenzenesulfinic acid
CID 50998727
4-bromo-2-(fluoromethyl)benzamide
CID 91008252
4-bromo-2-methylsulfanylbenzamide
CID 154647138
2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid
CID 115382532
2-(1-aminoethyl)-4-bromobenzamide
CID 70087597
4-bromo-2-(trifluoromethyl)benzenesulfinic acid
CID 50998733
2-(1-amino-1-oxobutan-2-yl)sulfinyl-4-bromobenzoic acid
CID 113298511
4-bromo-2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid
CID 115382481
6-bromo-3-methylnaphthalene-2-carboxamide
CID 20595138
4-bromo-2-[fluoro(methoxy)methyl]benzamide
CID 91249938
4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid
CID 115382442

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-carbamoylbenzenesulfinic acid?
The IUPAC name of 5-bromo-2-carbamoylbenzenesulfinic acid (CID 129046862) is 5-bromo-2-carbamoylbenzenesulfinic acid.
What is the SMILES notation for 5-bromo-2-carbamoylbenzenesulfinic acid?
The canonical SMILES for 5-bromo-2-carbamoylbenzenesulfinic acid is NC(=O)c1ccc(Br)cc1S(=O)O.
What is the InChIKey of 5-bromo-2-carbamoylbenzenesulfinic acid?
The InChIKey is GIKDKAIVUDRYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO3S/c8-4-1-2-5(7(9)10)6(3-4)13(11)12/h1-3H,(H2,9,10)(H,11,12).
What are the key properties of 5-bromo-2-carbamoylbenzenesulfinic acid?
5-bromo-2-carbamoylbenzenesulfinic acid has a molecular weight of 264.10 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-carbamoylbenzenesulfinic acid is sourced from PubChem (CID 129046862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).