2-bromo-6-(3,4-dichlorophenyl)sulfanylbenzoic acid

C13H7BrCl2O2S — CID 114888813

IUPAC2-bromo-6-(3,4-dichlorophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1c(Br)cccc1Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H7BrCl2O2S/c14-8-2-1-3-11(12(8)13(17)18)19-7-4-5-9(15)10(16)6-7/h1-6H,(H,17,18)
InChIKeyXNIYZRBEBSTYKQ-UHFFFAOYSA-N
MW378.07 g/mol
LogP5.61
Rot. Bonds3

About 2-bromo-6-(3,4-dichlorophenyl)sulfanylbenzoic acid

2-bromo-6-(3,4-dichlorophenyl)sulfanylbenzoic acid (PubChem CID 114888813) has the molecular formula C13H7BrCl2O2S and a molecular weight of 378.07 g/mol. Its IUPAC name is 2-bromo-6-(3,4-dichlorophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-bromo-6-(3,4-dichlorophenyl)sulfanylbenzoic acid
PubChem CID114888813
Molecular FormulaC13H7BrCl2O2S
Molecular Weight378.07 g/mol
Exact Mass375.87
IUPAC Name2-bromo-6-(3,4-dichlorophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1c(Br)cccc1Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H7BrCl2O2S/c14-8-2-1-3-11(12(8)13(17)18)19-7-4-5-9(15)10(16)6-7/h1-6H,(H,17,18)
InChIKeyXNIYZRBEBSTYKQ-UHFFFAOYSA-N
XLogP5.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.07
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3,4-dichlorophenyl)sulfanylbenzoic acid?
The IUPAC name of 2-bromo-6-(3,4-dichlorophenyl)sulfanylbenzoic acid (CID 114888813) is 2-bromo-6-(3,4-dichlorophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-bromo-6-(3,4-dichlorophenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-bromo-6-(3,4-dichlorophenyl)sulfanylbenzoic acid is O=C(O)c1c(Br)cccc1Sc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-bromo-6-(3,4-dichlorophenyl)sulfanylbenzoic acid?
The InChIKey is XNIYZRBEBSTYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl2O2S/c14-8-2-1-3-11(12(8)13(17)18)19-7-4-5-9(15)10(16)6-7/h1-6H,(H,17,18).
What are the key properties of 2-bromo-6-(3,4-dichlorophenyl)sulfanylbenzoic acid?
2-bromo-6-(3,4-dichlorophenyl)sulfanylbenzoic acid has a molecular weight of 378.07 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(3,4-dichlorophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 114888813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).