4-bromo-2-(methylcarbamoyl)benzenesulfinate

C8H7BrNO3S- — CID 166887394

IUPAC4-bromo-2-(methylcarbamoyl)benzenesulfinate
SMILESCNC(=O)c1cc(Br)ccc1S(=O)[O-]
InChIInChI=1S/C8H8BrNO3S/c1-10-8(11)6-4-5(9)2-3-7(6)14(12)13/h2-4H,1H3,(H,10,11)(H,12,13)/p-1
InChIKeyMRDYWDGAHOFLNE-UHFFFAOYSA-M
MW277.12 g/mol
LogP1.05
Rot. Bonds2

About 4-bromo-2-(methylcarbamoyl)benzenesulfinate

4-bromo-2-(methylcarbamoyl)benzenesulfinate (PubChem CID 166887394) has the molecular formula C8H7BrNO3S- and a molecular weight of 277.12 g/mol. Its IUPAC name is 4-bromo-2-(methylcarbamoyl)benzenesulfinate.

Molecular Properties

Compound Name4-bromo-2-(methylcarbamoyl)benzenesulfinate
PubChem CID166887394
Molecular FormulaC8H7BrNO3S-
Molecular Weight277.12 g/mol
Exact Mass275.93
IUPAC Name4-bromo-2-(methylcarbamoyl)benzenesulfinate
SMILESCNC(=O)c1cc(Br)ccc1S(=O)[O-]
InChIInChI=1S/C8H8BrNO3S/c1-10-8(11)6-4-5(9)2-3-7(6)14(12)13/h2-4H,1H3,(H,10,11)(H,12,13)/p-1
InChIKeyMRDYWDGAHOFLNE-UHFFFAOYSA-M
XLogP1.05
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-methyl-2-(methylamino)benzamide
CID 130751837
2,4-dibromo-N-methylbenzamide
CID 54214948
4-bromo-2-(2-oxopropyl)benzenesulfinate
CID 174843062
4-bromo-N-methyl-2-propan-2-ylbenzamide
CID 146035002
5-bromo-2-(difluoromethoxy)-N-methylbenzamide
CID 59703438
7-bromo-N-methylnaphthalene-1-carboxamide
CID 178046455
5-bromo-N-methyl-1H-indole-3-carboxamide
CID 142746507
4-bromo-2-(difluoromethoxy)-N-methylbenzamide
CID 170995658
5-bromo-2-chlorobenzenesulfinate
CID 174612612
5-bromo-N-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]benzamide
CID 75498719
5-(methylcarbamoyl)benzene-1,2,4-tricarboxylic acid
CID 20548798
2-amino-5-bromo-3-fluoro-N-methylbenzamide
CID 67263746

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(methylcarbamoyl)benzenesulfinate?
The IUPAC name of 4-bromo-2-(methylcarbamoyl)benzenesulfinate (CID 166887394) is 4-bromo-2-(methylcarbamoyl)benzenesulfinate.
What is the SMILES notation for 4-bromo-2-(methylcarbamoyl)benzenesulfinate?
The canonical SMILES for 4-bromo-2-(methylcarbamoyl)benzenesulfinate is CNC(=O)c1cc(Br)ccc1S(=O)[O-].
What is the InChIKey of 4-bromo-2-(methylcarbamoyl)benzenesulfinate?
The InChIKey is MRDYWDGAHOFLNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8BrNO3S/c1-10-8(11)6-4-5(9)2-3-7(6)14(12)13/h2-4H,1H3,(H,10,11)(H,12,13)/p-1.
What are the key properties of 4-bromo-2-(methylcarbamoyl)benzenesulfinate?
4-bromo-2-(methylcarbamoyl)benzenesulfinate has a molecular weight of 277.12 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(methylcarbamoyl)benzenesulfinate is sourced from PubChem (CID 166887394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).