carbamoyl 2-bromobenzenesulfonate

C7H6BrNO4S — CID 175318576

IUPACcarbamoyl 2-bromobenzenesulfonate
SMILESNC(=O)OS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C7H6BrNO4S/c8-5-3-1-2-4-6(5)14(11,12)13-7(9)10/h1-4H,(H2,9,10)
InChIKeySLEZPNNADZYTJX-UHFFFAOYSA-N
MW280.10 g/mol
LogP1.23
Rot. Bonds2

About carbamoyl 2-bromobenzenesulfonate

carbamoyl 2-bromobenzenesulfonate (PubChem CID 175318576) has the molecular formula C7H6BrNO4S and a molecular weight of 280.10 g/mol. Its IUPAC name is carbamoyl 2-bromobenzenesulfonate.

Molecular Properties

Compound Namecarbamoyl 2-bromobenzenesulfonate
PubChem CID175318576
Molecular FormulaC7H6BrNO4S
Molecular Weight280.10 g/mol
Exact Mass278.92
IUPAC Namecarbamoyl 2-bromobenzenesulfonate
SMILESNC(=O)OS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C7H6BrNO4S/c8-5-3-1-2-4-6(5)14(11,12)13-7(9)10/h1-4H,(H2,9,10)
InChIKeySLEZPNNADZYTJX-UHFFFAOYSA-N
XLogP1.23
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.10
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-bromobenzenesulfonamide;hydrochloride
CID 172836390
2-bromobenzenesulfonate
CID 23001018
(2-methoxyphenyl) 2-bromobenzenesulfonate
CID 26946778
1-(amino-methylidene-oxo-λ6-sulfanyl)-2-bromobenzene
CID 91226081
(2,3,4,5,6-pentafluorophenyl) 2-bromobenzenesulfonate
CID 7330492
1-(2-bromophenyl)sulfonylcyclopentane-1-carboxamide
CID 90313711
(4-fluorophenyl) 2-bromobenzenesulfonate
CID 71534263
2-[(2-bromophenyl)sulfonylamino]benzamide
CID 17391161
(3,5-dimethoxyphenyl) 2-bromobenzenesulfonate
CID 26944289
(Z)-2-(2-bromophenyl)sulfonyl-1-phenylethenamine
CID 138974646
(2-phenylphenyl) 2-bromobenzenesulfonate
CID 26946686
1,1-bis[(2-bromophenyl)sulfonyl]guanidine
CID 19755154

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-bromobenzenesulfonate?
The IUPAC name of carbamoyl 2-bromobenzenesulfonate (CID 175318576) is carbamoyl 2-bromobenzenesulfonate.
What is the SMILES notation for carbamoyl 2-bromobenzenesulfonate?
The canonical SMILES for carbamoyl 2-bromobenzenesulfonate is NC(=O)OS(=O)(=O)c1ccccc1Br.
What is the InChIKey of carbamoyl 2-bromobenzenesulfonate?
The InChIKey is SLEZPNNADZYTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO4S/c8-5-3-1-2-4-6(5)14(11,12)13-7(9)10/h1-4H,(H2,9,10).
What are the key properties of carbamoyl 2-bromobenzenesulfonate?
carbamoyl 2-bromobenzenesulfonate has a molecular weight of 280.10 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-bromobenzenesulfonate is sourced from PubChem (CID 175318576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).