2-bromo-4-fluorobenzamide;thiophen-3-yl ethenesulfonate

C13H11BrFNO4S2 — CID 175254582

IUPAC2-bromo-4-fluorobenzamide;thiophen-3-yl ethenesulfonate
SMILESC=CS(=O)(=O)Oc1ccsc1.NC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C7H5BrFNO.C6H6O3S2/c8-6-3-4(9)1-2-5(6)7(10)11;1-2-11(7,8)9-6-3-4-10-5-6/h1-3H,(H2,10,11);2-5H,1H2
InChIKeyJBSWYZNBVCCUOC-UHFFFAOYSA-N
MW408.27 g/mol
LogP3.29
Rot. Bonds4

About 2-bromo-4-fluorobenzamide;thiophen-3-yl ethenesulfonate

2-bromo-4-fluorobenzamide;thiophen-3-yl ethenesulfonate (PubChem CID 175254582) has the molecular formula C13H11BrFNO4S2 and a molecular weight of 408.27 g/mol. Its IUPAC name is 2-bromo-4-fluorobenzamide;thiophen-3-yl ethenesulfonate.

Molecular Properties

Compound Name2-bromo-4-fluorobenzamide;thiophen-3-yl ethenesulfonate
PubChem CID175254582
Molecular FormulaC13H11BrFNO4S2
Molecular Weight408.27 g/mol
Exact Mass406.93
IUPAC Name2-bromo-4-fluorobenzamide;thiophen-3-yl ethenesulfonate
SMILESC=CS(=O)(=O)Oc1ccsc1.NC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C7H5BrFNO.C6H6O3S2/c8-6-3-4(9)1-2-5(6)7(10)11;1-2-11(7,8)9-6-3-4-10-5-6/h1-3H,(H2,10,11);2-5H,1H2
InChIKeyJBSWYZNBVCCUOC-UHFFFAOYSA-N
XLogP3.29
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-fluorobenzamide;6-phenoxypyridine-3-sulfonic acid
CID 87659715
2-bromo-4-fluorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid
CID 87831780
2-bromo-4-fluorobenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid
CID 87831163
2-bromo-4-fluoro-N-(2-thiophen-3-ylethenylsulfonyl)benzamide
CID 68978602
2-bromo-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid
CID 174564696
2-ethenyl-4-fluorobenzamide
CID 122232501
2-amino-1-(2-bromo-4-fluorophenyl)propan-1-one
CID 84705510
2-bromo-4-hydroxybenzamide
CID 103693582
N'-amino-2-bromo-4-fluorobenzenecarboximidamide
CID 61360545
N,N-bis(2-amino-2-oxoethyl)-2-bromo-4-fluorobenzamide
CID 55156067
2-bromo-4-fluorobenzohydrazide
CID 16780865
sodium 2-carbamoyl-5-fluorobenzenesulfonate
CID 139941551

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluorobenzamide;thiophen-3-yl ethenesulfonate?
The IUPAC name of 2-bromo-4-fluorobenzamide;thiophen-3-yl ethenesulfonate (CID 175254582) is 2-bromo-4-fluorobenzamide;thiophen-3-yl ethenesulfonate.
What is the SMILES notation for 2-bromo-4-fluorobenzamide;thiophen-3-yl ethenesulfonate?
The canonical SMILES for 2-bromo-4-fluorobenzamide;thiophen-3-yl ethenesulfonate is C=CS(=O)(=O)Oc1ccsc1.NC(=O)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluorobenzamide;thiophen-3-yl ethenesulfonate?
The InChIKey is JBSWYZNBVCCUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrFNO.C6H6O3S2/c8-6-3-4(9)1-2-5(6)7(10)11;1-2-11(7,8)9-6-3-4-10-5-6/h1-3H,(H2,10,11);2-5H,1H2.
What are the key properties of 2-bromo-4-fluorobenzamide;thiophen-3-yl ethenesulfonate?
2-bromo-4-fluorobenzamide;thiophen-3-yl ethenesulfonate has a molecular weight of 408.27 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluorobenzamide;thiophen-3-yl ethenesulfonate is sourced from PubChem (CID 175254582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).