2-[(4-bromo-2-chlorophenyl)methylsulfanyl]benzoic acid

C14H10BrClO2S — CID 113470923

IUPAC2-[(4-bromo-2-chlorophenyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCc1ccc(Br)cc1Cl
InChIInChI=1S/C14H10BrClO2S/c15-10-6-5-9(12(16)7-10)8-19-13-4-2-1-3-11(13)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyCXEIKYGVAUXKPA-UHFFFAOYSA-N
MW357.66 g/mol
LogP5.09
Rot. Bonds4

About 2-[(4-bromo-2-chlorophenyl)methylsulfanyl]benzoic acid

2-[(4-bromo-2-chlorophenyl)methylsulfanyl]benzoic acid (PubChem CID 113470923) has the molecular formula C14H10BrClO2S and a molecular weight of 357.66 g/mol. Its IUPAC name is 2-[(4-bromo-2-chlorophenyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-chlorophenyl)methylsulfanyl]benzoic acid
PubChem CID113470923
Molecular FormulaC14H10BrClO2S
Molecular Weight357.66 g/mol
Exact Mass355.93
IUPAC Name2-[(4-bromo-2-chlorophenyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCc1ccc(Br)cc1Cl
InChIInChI=1S/C14H10BrClO2S/c15-10-6-5-9(12(16)7-10)8-19-13-4-2-1-3-11(13)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyCXEIKYGVAUXKPA-UHFFFAOYSA-N
XLogP5.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.66
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfanyl]benzoic acid
CID 115982651
2-[(2-fluorophenyl)methylsulfanyl]benzoic acid
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2-[(2-bromo-4-nitrophenyl)methylsulfanyl]benzoic acid
CID 60791994
2-[(5-bromo-2-pyridinyl)methylsulfanyl]benzoic acid
CID 104795999
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline
CID 113471038
4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid
CID 115381798
2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
CID 43093007
2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid
CID 61319450
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzoic acid
CID 4081214
4-bromo-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]benzoic acid
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2-[(5-bromo-2-chloroanilino)methyl]benzoic acid
CID 103249817

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-chlorophenyl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-[(4-bromo-2-chlorophenyl)methylsulfanyl]benzoic acid (CID 113470923) is 2-[(4-bromo-2-chlorophenyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[(4-bromo-2-chlorophenyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[(4-bromo-2-chlorophenyl)methylsulfanyl]benzoic acid is O=C(O)c1ccccc1SCc1ccc(Br)cc1Cl.
What is the InChIKey of 2-[(4-bromo-2-chlorophenyl)methylsulfanyl]benzoic acid?
The InChIKey is CXEIKYGVAUXKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClO2S/c15-10-6-5-9(12(16)7-10)8-19-13-4-2-1-3-11(13)14(17)18/h1-7H,8H2,(H,17,18).
What are the key properties of 2-[(4-bromo-2-chlorophenyl)methylsulfanyl]benzoic acid?
2-[(4-bromo-2-chlorophenyl)methylsulfanyl]benzoic acid has a molecular weight of 357.66 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-chlorophenyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 113470923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).