3-bromo-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid

C12H12BrNO4S2 — CID 106426972

IUPAC3-bromo-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
SMILESC#CCSCCNS(=O)(=O)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H12BrNO4S2/c1-2-6-19-7-5-14-20(17,18)11-4-3-9(12(15)16)8-10(11)13/h1,3-4,8,14H,5-7H2,(H,15,16)
InChIKeyBELRRQOXVFBZKA-UHFFFAOYSA-N
MW378.27 g/mol
LogP1.79
Rot. Bonds7

About 3-bromo-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid

3-bromo-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid (PubChem CID 106426972) has the molecular formula C12H12BrNO4S2 and a molecular weight of 378.27 g/mol. Its IUPAC name is 3-bromo-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
PubChem CID106426972
Molecular FormulaC12H12BrNO4S2
Molecular Weight378.27 g/mol
Exact Mass376.94
IUPAC Name3-bromo-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
SMILESC#CCSCCNS(=O)(=O)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H12BrNO4S2/c1-2-6-19-7-5-14-20(17,18)11-4-3-9(12(15)16)8-10(11)13/h1,3-4,8,14H,5-7H2,(H,15,16)
InChIKeyBELRRQOXVFBZKA-UHFFFAOYSA-N
XLogP1.79
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
CID 106426922
2,5-dibromo-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
CID 113240049
3-bromo-4-(2-carbamoyloxyethylsulfamoyl)benzoic acid
CID 83201896
3-bromo-2-chloro-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
CID 106426920
3-bromo-4-(2-thiophen-3-ylethylsulfamoyl)benzoic acid
CID 61473152
4-[2-(2-amino-2-oxoethoxy)ethylsulfamoyl]-3-bromobenzoic acid
CID 104655952
3-bromo-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
CID 28540514
4-(2-prop-2-ynylsulfanylethylcarbamoyl)benzoic acid
CID 114188190
2-chloro-4-cyano-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
CID 103989505
2-fluoro-5-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
CID 106427308
4-amino-N-(2-prop-2-ynylsulfanylethyl)naphthalene-1-sulfonamide
CID 106430208
3-bromo-4-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103842048

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid?
The IUPAC name of 3-bromo-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid (CID 106426972) is 3-bromo-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid?
The canonical SMILES for 3-bromo-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid is C#CCSCCNS(=O)(=O)c1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid?
The InChIKey is BELRRQOXVFBZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4S2/c1-2-6-19-7-5-14-20(17,18)11-4-3-9(12(15)16)8-10(11)13/h1,3-4,8,14H,5-7H2,(H,15,16).
What are the key properties of 3-bromo-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid?
3-bromo-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid has a molecular weight of 378.27 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid is sourced from PubChem (CID 106426972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).