4-bromo-2-chlorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid

C15H12BrCl2NO4S — CID 174549658

IUPAC4-bromo-2-chlorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid
SMILESNC(=O)c1ccc(Br)cc1Cl.O=S(=O)(O)C=Cc1cccc(Cl)c1
InChIInChI=1S/C8H7ClO3S.C7H5BrClNO/c9-8-3-1-2-7(6-8)4-5-13(10,11)12;8-4-1-2-5(7(10)11)6(9)3-4/h1-6H,(H,10,11,12);1-3H,(H2,10,11)
InChIKeySIBKLIMQTCPMEW-UHFFFAOYSA-N
MW453.14 g/mol
LogP4.40
Rot. Bonds3

About 4-bromo-2-chlorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid

4-bromo-2-chlorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid (PubChem CID 174549658) has the molecular formula C15H12BrCl2NO4S and a molecular weight of 453.14 g/mol. Its IUPAC name is 4-bromo-2-chlorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid.

Molecular Properties

Compound Name4-bromo-2-chlorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid
PubChem CID174549658
Molecular FormulaC15H12BrCl2NO4S
Molecular Weight453.14 g/mol
Exact Mass450.90
IUPAC Name4-bromo-2-chlorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid
SMILESNC(=O)c1ccc(Br)cc1Cl.O=S(=O)(O)C=Cc1cccc(Cl)c1
InChIInChI=1S/C8H7ClO3S.C7H5BrClNO/c9-8-3-1-2-7(6-8)4-5-13(10,11)12;8-4-1-2-5(7(10)11)6(9)3-4/h1-6H,(H,10,11,12);1-3H,(H2,10,11)
InChIKeySIBKLIMQTCPMEW-UHFFFAOYSA-N
XLogP4.40
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.14
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid
CID 174564812
4-bromo-2-chlorobenzamide;(E)-2-pyridin-3-ylethenesulfonic acid
CID 87641690
2,4-dichlorobenzamide;(E)-2-(3-hydroxyphenyl)ethenesulfonic acid
CID 87701295
2-bromo-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid
CID 174564696
4-bromo-2-chlorobenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid
CID 87701258
4-chloro-2-methoxybenzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid
CID 87831497
2,4-bis(trifluoromethyl)benzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid
CID 87831752
1-(5-bromo-2-hydroxyphenyl)-3-(3-chlorophenyl)prop-2-en-1-one
CID 67174273
2-bromo-4-methylbenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid
CID 87833134
2-bromo-4-fluorobenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid
CID 87831163
2-chloro-4-fluorobenzamide;2-[4-(trifluoromethoxy)phenyl]ethenesulfonic acid
CID 174564704
4-bromo-2-chloro-N-(2-pyridin-3-ylethenylsulfonyl)benzamide
CID 68978371

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chlorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid?
The IUPAC name of 4-bromo-2-chlorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid (CID 174549658) is 4-bromo-2-chlorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid.
What is the SMILES notation for 4-bromo-2-chlorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid?
The canonical SMILES for 4-bromo-2-chlorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid is NC(=O)c1ccc(Br)cc1Cl.O=S(=O)(O)C=Cc1cccc(Cl)c1.
What is the InChIKey of 4-bromo-2-chlorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid?
The InChIKey is SIBKLIMQTCPMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3S.C7H5BrClNO/c9-8-3-1-2-7(6-8)4-5-13(10,11)12;8-4-1-2-5(7(10)11)6(9)3-4/h1-6H,(H,10,11,12);1-3H,(H2,10,11).
What are the key properties of 4-bromo-2-chlorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid?
4-bromo-2-chlorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid has a molecular weight of 453.14 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chlorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid is sourced from PubChem (CID 174549658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).