3-[3-carboxy-6-hydroxy-2-(3-methylbutyl)phenyl]sulfonyl-4-hydroxy-2-(3-methylbutyl)benzoic acid

C24H30O8S — CID 70358623

IUPAC3-[3-carboxy-6-hydroxy-2-(3-methylbutyl)phenyl]sulfonyl-4-hydroxy-2-(3-methylbutyl)benzoic acid
SMILESCC(C)CCc1c(C(=O)O)ccc(O)c1S(=O)(=O)c1c(O)ccc(C(=O)O)c1CCC(C)C
InChIInChI=1S/C24H30O8S/c1-13(2)5-7-15-17(23(27)28)9-11-19(25)21(15)33(31,32)22-16(8-6-14(3)4)18(24(29)30)10-12-20(22)26/h9-14,25-26H,5-8H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyAODOVMSARFRQMU-UHFFFAOYSA-N
MW478.56 g/mol
LogP4.50
Rot. Bonds10

About 3-[3-carboxy-6-hydroxy-2-(3-methylbutyl)phenyl]sulfonyl-4-hydroxy-2-(3-methylbutyl)benzoic acid

3-[3-carboxy-6-hydroxy-2-(3-methylbutyl)phenyl]sulfonyl-4-hydroxy-2-(3-methylbutyl)benzoic acid (PubChem CID 70358623) has the molecular formula C24H30O8S and a molecular weight of 478.56 g/mol. Its IUPAC name is 3-[3-carboxy-6-hydroxy-2-(3-methylbutyl)phenyl]sulfonyl-4-hydroxy-2-(3-methylbutyl)benzoic acid.

Molecular Properties

Compound Name3-[3-carboxy-6-hydroxy-2-(3-methylbutyl)phenyl]sulfonyl-4-hydroxy-2-(3-methylbutyl)benzoic acid
PubChem CID70358623
Molecular FormulaC24H30O8S
Molecular Weight478.56 g/mol
Exact Mass478.17
IUPAC Name3-[3-carboxy-6-hydroxy-2-(3-methylbutyl)phenyl]sulfonyl-4-hydroxy-2-(3-methylbutyl)benzoic acid
SMILESCC(C)CCc1c(C(=O)O)ccc(O)c1S(=O)(=O)c1c(O)ccc(C(=O)O)c1CCC(C)C
InChIInChI=1S/C24H30O8S/c1-13(2)5-7-15-17(23(27)28)9-11-19(25)21(15)33(31,32)22-16(8-6-14(3)4)18(24(29)30)10-12-20(22)26/h9-14,25-26H,5-8H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyAODOVMSARFRQMU-UHFFFAOYSA-N
XLogP4.50
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-[3-carboxy-6-hydroxy-2-(4-phenylbutyl)phenyl]sulfonyl-4-hydroxy-2-(4-phenylbutyl)benzoic acid
CID 70358904
2-butan-2-yl-3-(2-butan-2-yl-3-carboxy-6-hydroxyphenyl)sulfonyl-4-hydroxybenzoic acid
CID 70358840
2,3-bis(3-methylbutyl)benzoic acid
CID 175962677
2,3-diethyl-4-hydroxybenzoic acid
CID 66720477
2-hydroxy-5-(10-methylundecyl)benzoic acid
CID 22256247
2,4-bis(10-methylundecyl)benzene-1,3-dicarboxylic acid
CID 89482451
calcium;2,4-bis(3-methylbutyl)benzoic acid;hydride
CID 174681315
3-fluoro-4-hydroxy-2-(2-methylbutyl)benzoic acid
CID 67895334
2-hydroxy-5-(4-methylpentylsulfamoyl)benzoic acid
CID 60744951

Frequently Asked Questions

What is the IUPAC name of 3-[3-carboxy-6-hydroxy-2-(3-methylbutyl)phenyl]sulfonyl-4-hydroxy-2-(3-methylbutyl)benzoic acid?
The IUPAC name of 3-[3-carboxy-6-hydroxy-2-(3-methylbutyl)phenyl]sulfonyl-4-hydroxy-2-(3-methylbutyl)benzoic acid (CID 70358623) is 3-[3-carboxy-6-hydroxy-2-(3-methylbutyl)phenyl]sulfonyl-4-hydroxy-2-(3-methylbutyl)benzoic acid.
What is the SMILES notation for 3-[3-carboxy-6-hydroxy-2-(3-methylbutyl)phenyl]sulfonyl-4-hydroxy-2-(3-methylbutyl)benzoic acid?
The canonical SMILES for 3-[3-carboxy-6-hydroxy-2-(3-methylbutyl)phenyl]sulfonyl-4-hydroxy-2-(3-methylbutyl)benzoic acid is CC(C)CCc1c(C(=O)O)ccc(O)c1S(=O)(=O)c1c(O)ccc(C(=O)O)c1CCC(C)C.
What is the InChIKey of 3-[3-carboxy-6-hydroxy-2-(3-methylbutyl)phenyl]sulfonyl-4-hydroxy-2-(3-methylbutyl)benzoic acid?
The InChIKey is AODOVMSARFRQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O8S/c1-13(2)5-7-15-17(23(27)28)9-11-19(25)21(15)33(31,32)22-16(8-6-14(3)4)18(24(29)30)10-12-20(22)26/h9-14,25-26H,5-8H2,1-4H3,(H,27,28)(H,29,30).
What are the key properties of 3-[3-carboxy-6-hydroxy-2-(3-methylbutyl)phenyl]sulfonyl-4-hydroxy-2-(3-methylbutyl)benzoic acid?
3-[3-carboxy-6-hydroxy-2-(3-methylbutyl)phenyl]sulfonyl-4-hydroxy-2-(3-methylbutyl)benzoic acid has a molecular weight of 478.56 g/mol, XLogP of 4.50, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-carboxy-6-hydroxy-2-(3-methylbutyl)phenyl]sulfonyl-4-hydroxy-2-(3-methylbutyl)benzoic acid is sourced from PubChem (CID 70358623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).