4-[4-bromo-3-(carboxymethyl)phenyl]sulfanylbenzoic acid

C15H11BrO4S — CID 91877326

IUPAC4-[4-bromo-3-(carboxymethyl)phenyl]sulfanylbenzoic acid
SMILESO=C(O)Cc1cc(Sc2ccc(C(=O)O)cc2)ccc1Br
InChIInChI=1S/C15H11BrO4S/c16-13-6-5-12(7-10(13)8-14(17)18)21-11-3-1-9(2-4-11)15(19)20/h1-7H,8H2,(H,17,18)(H,19,20)
InChIKeyGSOXQUIKIXJNNH-UHFFFAOYSA-N
MW367.22 g/mol
LogP3.93
Rot. Bonds5

About 4-[4-bromo-3-(carboxymethyl)phenyl]sulfanylbenzoic acid

4-[4-bromo-3-(carboxymethyl)phenyl]sulfanylbenzoic acid (PubChem CID 91877326) has the molecular formula C15H11BrO4S and a molecular weight of 367.22 g/mol. Its IUPAC name is 4-[4-bromo-3-(carboxymethyl)phenyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-[4-bromo-3-(carboxymethyl)phenyl]sulfanylbenzoic acid
PubChem CID91877326
Molecular FormulaC15H11BrO4S
Molecular Weight367.22 g/mol
Exact Mass365.96
IUPAC Name4-[4-bromo-3-(carboxymethyl)phenyl]sulfanylbenzoic acid
SMILESO=C(O)Cc1cc(Sc2ccc(C(=O)O)cc2)ccc1Br
InChIInChI=1S/C15H11BrO4S/c16-13-6-5-12(7-10(13)8-14(17)18)21-11-3-1-9(2-4-11)15(19)20/h1-7H,8H2,(H,17,18)(H,19,20)
InChIKeyGSOXQUIKIXJNNH-UHFFFAOYSA-N
XLogP3.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.22
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dibromophenyl)sulfanylbenzoic acid
CID 91877321
4-bromo-3-(carboxymethyl)benzoic acid
CID 91882195
4-[4-(carboxymethyl)-3-methoxyphenyl]sulfanylbenzoic acid
CID 91878652
2-[5-(4-bromophenyl)sulfanyl-2-hydroxyphenyl]acetic acid
CID 91877621
2-[4-(4-bromo-3-chlorophenyl)sulfanylphenyl]acetic acid
CID 91877480
2-[5-(4-bromophenyl)sulfanyl-2-ethylphenyl]acetic acid
CID 91877682
4-(4-carboxyphenyl)sulfanylbenzoic acid;bis(tetraethylazanium)
CID 67856181
2-(2-bromo-5-hydroxyphenyl)acetic acid
CID 57257821
4-bromo-3-(chloromethyl)benzoic acid
CID 69200947
4-[4-(carboxymethyl)-2-ethylphenyl]sulfanylbenzoic acid
CID 91878674
4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid
CID 14177975
4-(4-ethyl-3-nitrophenyl)sulfanylbenzoic acid
CID 91878833

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-3-(carboxymethyl)phenyl]sulfanylbenzoic acid?
The IUPAC name of 4-[4-bromo-3-(carboxymethyl)phenyl]sulfanylbenzoic acid (CID 91877326) is 4-[4-bromo-3-(carboxymethyl)phenyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-[4-bromo-3-(carboxymethyl)phenyl]sulfanylbenzoic acid?
The canonical SMILES for 4-[4-bromo-3-(carboxymethyl)phenyl]sulfanylbenzoic acid is O=C(O)Cc1cc(Sc2ccc(C(=O)O)cc2)ccc1Br.
What is the InChIKey of 4-[4-bromo-3-(carboxymethyl)phenyl]sulfanylbenzoic acid?
The InChIKey is GSOXQUIKIXJNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO4S/c16-13-6-5-12(7-10(13)8-14(17)18)21-11-3-1-9(2-4-11)15(19)20/h1-7H,8H2,(H,17,18)(H,19,20).
What are the key properties of 4-[4-bromo-3-(carboxymethyl)phenyl]sulfanylbenzoic acid?
4-[4-bromo-3-(carboxymethyl)phenyl]sulfanylbenzoic acid has a molecular weight of 367.22 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-3-(carboxymethyl)phenyl]sulfanylbenzoic acid is sourced from PubChem (CID 91877326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).