3-bromo-4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid

C15H12BrClO3S — CID 102768397

IUPAC3-bromo-4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)Cc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C15H12BrClO3S/c16-14-7-11(15(18)19)3-4-12(14)9-21(20)8-10-1-5-13(17)6-2-10/h1-7H,8-9H2,(H,18,19)
InChIKeyPPATVGDJTQEIHX-UHFFFAOYSA-N
MW387.68 g/mol
LogP4.25
Rot. Bonds5

About 3-bromo-4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid

3-bromo-4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid (PubChem CID 102768397) has the molecular formula C15H12BrClO3S and a molecular weight of 387.68 g/mol. Its IUPAC name is 3-bromo-4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid
PubChem CID102768397
Molecular FormulaC15H12BrClO3S
Molecular Weight387.68 g/mol
Exact Mass385.94
IUPAC Name3-bromo-4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)Cc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C15H12BrClO3S/c16-14-7-11(15(18)19)3-4-12(14)9-21(20)8-10-1-5-13(17)6-2-10/h1-7H,8-9H2,(H,18,19)
InChIKeyPPATVGDJTQEIHX-UHFFFAOYSA-N
XLogP4.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.68
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid
CID 114790855
4-[(2,4-dichlorophenyl)methylsulfinylmethyl]benzoic acid
CID 123106904
4-[(4-bromo-2-fluorophenyl)methylsulfinylmethyl]benzoic acid
CID 123107049
4-[[2-(4-chlorophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123106983
3-bromo-4-(chloromethyl)benzoic acid
CID 91883093
1-(benzylsulfinylmethyl)-4-chlorobenzene
CID 12907855
methyl 3-bromo-4-[(4-chlorophenyl)sulfinylmethyl]benzoate
CID 102768231
3-bromo-4-(3-chloro-2-oxopropyl)benzoic acid
CID 134625366
3-bromo-4-(2-oxopropyl)benzoic acid
CID 131211754
2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid
CID 114790846
2-(3-bromo-4-fluorophenyl)-1-(4-chlorophenyl)ethanone
CID 63411740
3-bromo-4-[(2,5-difluoroanilino)methyl]benzoic acid
CID 103232826

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid (CID 102768397) is 3-bromo-4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid is O=C(O)c1ccc(CS(=O)Cc2ccc(Cl)cc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid?
The InChIKey is PPATVGDJTQEIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClO3S/c16-14-7-11(15(18)19)3-4-12(14)9-21(20)8-10-1-5-13(17)6-2-10/h1-7H,8-9H2,(H,18,19).
What are the key properties of 3-bromo-4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid?
3-bromo-4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid has a molecular weight of 387.68 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid is sourced from PubChem (CID 102768397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).