2-[5-(4-bromophenyl)sulfanyl-2-hydroxyphenyl]acetic acid

C14H11BrO3S — CID 91877621

IUPAC2-[5-(4-bromophenyl)sulfanyl-2-hydroxyphenyl]acetic acid
SMILESO=C(O)Cc1cc(Sc2ccc(Br)cc2)ccc1O
InChIInChI=1S/C14H11BrO3S/c15-10-1-3-11(4-2-10)19-12-5-6-13(16)9(7-12)8-14(17)18/h1-7,16H,8H2,(H,17,18)
InChIKeyLYDTYROBSBGIMJ-UHFFFAOYSA-N
MW339.21 g/mol
LogP3.93
Rot. Bonds4

About 2-[5-(4-bromophenyl)sulfanyl-2-hydroxyphenyl]acetic acid

2-[5-(4-bromophenyl)sulfanyl-2-hydroxyphenyl]acetic acid (PubChem CID 91877621) has the molecular formula C14H11BrO3S and a molecular weight of 339.21 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)sulfanyl-2-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)sulfanyl-2-hydroxyphenyl]acetic acid
PubChem CID91877621
Molecular FormulaC14H11BrO3S
Molecular Weight339.21 g/mol
Exact Mass337.96
IUPAC Name2-[5-(4-bromophenyl)sulfanyl-2-hydroxyphenyl]acetic acid
SMILESO=C(O)Cc1cc(Sc2ccc(Br)cc2)ccc1O
InChIInChI=1S/C14H11BrO3S/c15-10-1-3-11(4-2-10)19-12-5-6-13(16)9(7-12)8-14(17)18/h1-7,16H,8H2,(H,17,18)
InChIKeyLYDTYROBSBGIMJ-UHFFFAOYSA-N
XLogP3.93
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-(4-bromophenyl)sulfanyl-2-ethylphenyl]acetic acid
CID 91877682
4-[4-bromo-3-(carboxymethyl)phenyl]sulfanylbenzoic acid
CID 91877326
4-(4-bromophenyl)sulfanyl-2-ethylaniline
CID 91877338
4-(4-bromophenyl)sulfanyl-2-ethyl-1-iodobenzene
CID 91877189
2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879791
2-bromo-4-(4-bromophenyl)sulfanyl-1-ethylbenzene
CID 91877676
4-[4-hydroxy-3-(2-methylprop-2-enyl)phenyl]sulfanyl-2-(2-methylprop-2-enyl)phenol
CID 139631748
2-amino-5-(4-bromophenyl)sulfanylbenzoic acid
CID 60986687
5-(4-bromophenyl)sulfanyl-2-hydroxybenzonitrile
CID 91877618
4-(4-bromophenyl)sulfanyl-2-methoxybenzoic acid
CID 91877289
2-[4-(4-bromo-3-chlorophenyl)sulfanylphenyl]acetic acid
CID 91877480
2-[2-ethyl-5-(4-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879151

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)sulfanyl-2-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[5-(4-bromophenyl)sulfanyl-2-hydroxyphenyl]acetic acid (CID 91877621) is 2-[5-(4-bromophenyl)sulfanyl-2-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[5-(4-bromophenyl)sulfanyl-2-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[5-(4-bromophenyl)sulfanyl-2-hydroxyphenyl]acetic acid is O=C(O)Cc1cc(Sc2ccc(Br)cc2)ccc1O.
What is the InChIKey of 2-[5-(4-bromophenyl)sulfanyl-2-hydroxyphenyl]acetic acid?
The InChIKey is LYDTYROBSBGIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO3S/c15-10-1-3-11(4-2-10)19-12-5-6-13(16)9(7-12)8-14(17)18/h1-7,16H,8H2,(H,17,18).
What are the key properties of 2-[5-(4-bromophenyl)sulfanyl-2-hydroxyphenyl]acetic acid?
2-[5-(4-bromophenyl)sulfanyl-2-hydroxyphenyl]acetic acid has a molecular weight of 339.21 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)sulfanyl-2-hydroxyphenyl]acetic acid is sourced from PubChem (CID 91877621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).