2-butyl-3-(2-butyl-3-carboxy-6-hydroxyphenyl)sulfanyl-4-hydroxybenzoic acid

C22H26O6S — CID 70358803

IUPAC2-butyl-3-(2-butyl-3-carboxy-6-hydroxyphenyl)sulfanyl-4-hydroxybenzoic acid
SMILESCCCCc1c(C(=O)O)ccc(O)c1Sc1c(O)ccc(C(=O)O)c1CCCC
InChIInChI=1S/C22H26O6S/c1-3-5-7-13-15(21(25)26)9-11-17(23)19(13)29-20-14(8-6-4-2)16(22(27)28)10-12-18(20)24/h9-12,23-24H,3-8H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyFYZIHUSIFLPOQX-UHFFFAOYSA-N
MW418.51 g/mol
LogP5.33
Rot. Bonds10

About 2-butyl-3-(2-butyl-3-carboxy-6-hydroxyphenyl)sulfanyl-4-hydroxybenzoic acid

2-butyl-3-(2-butyl-3-carboxy-6-hydroxyphenyl)sulfanyl-4-hydroxybenzoic acid (PubChem CID 70358803) has the molecular formula C22H26O6S and a molecular weight of 418.51 g/mol. Its IUPAC name is 2-butyl-3-(2-butyl-3-carboxy-6-hydroxyphenyl)sulfanyl-4-hydroxybenzoic acid.

Molecular Properties

Compound Name2-butyl-3-(2-butyl-3-carboxy-6-hydroxyphenyl)sulfanyl-4-hydroxybenzoic acid
PubChem CID70358803
Molecular FormulaC22H26O6S
Molecular Weight418.51 g/mol
Exact Mass418.15
IUPAC Name2-butyl-3-(2-butyl-3-carboxy-6-hydroxyphenyl)sulfanyl-4-hydroxybenzoic acid
SMILESCCCCc1c(C(=O)O)ccc(O)c1Sc1c(O)ccc(C(=O)O)c1CCCC
InChIInChI=1S/C22H26O6S/c1-3-5-7-13-15(21(25)26)9-11-17(23)19(13)29-20-14(8-6-4-2)16(22(27)28)10-12-18(20)24/h9-12,23-24H,3-8H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyFYZIHUSIFLPOQX-UHFFFAOYSA-N
XLogP5.33
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-butyl-3-(2-butyl-3-carboxy-6-hydroxyphenyl)sulfanyl-4-hydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-carboxy-6-hydroxy-2-nonadecylphenyl)sulfanyl-4-hydroxy-2-nonadecylbenzoic acid
CID 70358805
3-(3-carboxy-6-hydroxy-2-tetradecylphenyl)sulfanyl-4-hydroxy-2-tetradecylbenzoic acid
CID 70358618
3-[3-carboxy-6-hydroxy-2-(2-phenylethyl)phenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)benzoic acid
CID 70358740
2,3-diheptyl-4-hydroxybenzoic acid
CID 69402262
2,3-dihexadecylterephthalic acid
CID 70135464
2-nonyl-3-pentylterephthalic acid
CID 122470238
2,3-di(icosyl)terephthalic acid
CID 89482295
3-(3-carboxy-6-hydroxy-2-tetracosylphenyl)sulfonyl-4-hydroxy-2-tetracosylbenzoic acid
CID 88605022
3-(3-carboxy-6-hydroxy-2-octacosylphenyl)sulfonyl-4-hydroxy-2-octacosylbenzoic acid
CID 88604998
3-(3-carboxy-6-hydroxy-2-pentadecylphenyl)sulfonyl-4-hydroxy-2-pentadecylbenzoic acid
CID 70358620
2,4-dibutylbenzene-1,3-dicarboxylic acid
CID 23617934
4-butyl-2-hydroxybenzoic acid
CID 14895249

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-(2-butyl-3-carboxy-6-hydroxyphenyl)sulfanyl-4-hydroxybenzoic acid?
The IUPAC name of 2-butyl-3-(2-butyl-3-carboxy-6-hydroxyphenyl)sulfanyl-4-hydroxybenzoic acid (CID 70358803) is 2-butyl-3-(2-butyl-3-carboxy-6-hydroxyphenyl)sulfanyl-4-hydroxybenzoic acid.
What is the SMILES notation for 2-butyl-3-(2-butyl-3-carboxy-6-hydroxyphenyl)sulfanyl-4-hydroxybenzoic acid?
The canonical SMILES for 2-butyl-3-(2-butyl-3-carboxy-6-hydroxyphenyl)sulfanyl-4-hydroxybenzoic acid is CCCCc1c(C(=O)O)ccc(O)c1Sc1c(O)ccc(C(=O)O)c1CCCC.
What is the InChIKey of 2-butyl-3-(2-butyl-3-carboxy-6-hydroxyphenyl)sulfanyl-4-hydroxybenzoic acid?
The InChIKey is FYZIHUSIFLPOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6S/c1-3-5-7-13-15(21(25)26)9-11-17(23)19(13)29-20-14(8-6-4-2)16(22(27)28)10-12-18(20)24/h9-12,23-24H,3-8H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-butyl-3-(2-butyl-3-carboxy-6-hydroxyphenyl)sulfanyl-4-hydroxybenzoic acid?
2-butyl-3-(2-butyl-3-carboxy-6-hydroxyphenyl)sulfanyl-4-hydroxybenzoic acid has a molecular weight of 418.51 g/mol, XLogP of 5.33, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-(2-butyl-3-carboxy-6-hydroxyphenyl)sulfanyl-4-hydroxybenzoic acid is sourced from PubChem (CID 70358803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).