2-butan-2-yl-3-(2-butan-2-yl-3-carboxy-6-hydroxyphenyl)sulfonyl-4-hydroxybenzoic acid

C22H26O8S — CID 70358840

IUPAC2-butan-2-yl-3-(2-butan-2-yl-3-carboxy-6-hydroxyphenyl)sulfonyl-4-hydroxybenzoic acid
SMILESCCC(C)c1c(C(=O)O)ccc(O)c1S(=O)(=O)c1c(O)ccc(C(=O)O)c1C(C)CC
InChIInChI=1S/C22H26O8S/c1-5-11(3)17-13(21(25)26)7-9-15(23)19(17)31(29,30)20-16(24)10-8-14(22(27)28)18(20)12(4)6-2/h7-12,23-24H,5-6H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyQMTYJHAPQHMIRT-UHFFFAOYSA-N
MW450.51 g/mol
LogP4.35
Rot. Bonds8

About 2-butan-2-yl-3-(2-butan-2-yl-3-carboxy-6-hydroxyphenyl)sulfonyl-4-hydroxybenzoic acid

2-butan-2-yl-3-(2-butan-2-yl-3-carboxy-6-hydroxyphenyl)sulfonyl-4-hydroxybenzoic acid (PubChem CID 70358840) has the molecular formula C22H26O8S and a molecular weight of 450.51 g/mol. Its IUPAC name is 2-butan-2-yl-3-(2-butan-2-yl-3-carboxy-6-hydroxyphenyl)sulfonyl-4-hydroxybenzoic acid.

Molecular Properties

Compound Name2-butan-2-yl-3-(2-butan-2-yl-3-carboxy-6-hydroxyphenyl)sulfonyl-4-hydroxybenzoic acid
PubChem CID70358840
Molecular FormulaC22H26O8S
Molecular Weight450.51 g/mol
Exact Mass450.13
IUPAC Name2-butan-2-yl-3-(2-butan-2-yl-3-carboxy-6-hydroxyphenyl)sulfonyl-4-hydroxybenzoic acid
SMILESCCC(C)c1c(C(=O)O)ccc(O)c1S(=O)(=O)c1c(O)ccc(C(=O)O)c1C(C)CC
InChIInChI=1S/C22H26O8S/c1-5-11(3)17-13(21(25)26)7-9-15(23)19(17)31(29,30)20-16(24)10-8-14(22(27)28)18(20)12(4)6-2/h7-12,23-24H,5-6H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyQMTYJHAPQHMIRT-UHFFFAOYSA-N
XLogP4.35
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-butan-2-yl-3-hydroxybenzoic acid
CID 67715219
3-[3-carboxy-6-hydroxy-2-(3-methylbutyl)phenyl]sulfonyl-4-hydroxy-2-(3-methylbutyl)benzoic acid
CID 70358623
4-butan-2-yl-2-hydroxybenzoic acid
CID 54169876
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-hydroxy-5-(2-methylpropylsulfamoyl)benzoic acid
CID 14490063
magnesium;2,4-di(butan-2-yl)benzoic acid;hydride
CID 174681297
3-[3-carboxy-6-hydroxy-2-(4-phenylbutyl)phenyl]sulfonyl-4-hydroxy-2-(4-phenylbutyl)benzoic acid
CID 70358904
3-fluoro-4-hydroxy-2-(2-methylbutyl)benzoic acid
CID 67895334
3-butan-2-yl-4-nonylphthalic acid
CID 69471256
3-butan-2-yl-4-octylphthalic acid
CID 69473429

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-3-(2-butan-2-yl-3-carboxy-6-hydroxyphenyl)sulfonyl-4-hydroxybenzoic acid?
The IUPAC name of 2-butan-2-yl-3-(2-butan-2-yl-3-carboxy-6-hydroxyphenyl)sulfonyl-4-hydroxybenzoic acid (CID 70358840) is 2-butan-2-yl-3-(2-butan-2-yl-3-carboxy-6-hydroxyphenyl)sulfonyl-4-hydroxybenzoic acid.
What is the SMILES notation for 2-butan-2-yl-3-(2-butan-2-yl-3-carboxy-6-hydroxyphenyl)sulfonyl-4-hydroxybenzoic acid?
The canonical SMILES for 2-butan-2-yl-3-(2-butan-2-yl-3-carboxy-6-hydroxyphenyl)sulfonyl-4-hydroxybenzoic acid is CCC(C)c1c(C(=O)O)ccc(O)c1S(=O)(=O)c1c(O)ccc(C(=O)O)c1C(C)CC.
What is the InChIKey of 2-butan-2-yl-3-(2-butan-2-yl-3-carboxy-6-hydroxyphenyl)sulfonyl-4-hydroxybenzoic acid?
The InChIKey is QMTYJHAPQHMIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O8S/c1-5-11(3)17-13(21(25)26)7-9-15(23)19(17)31(29,30)20-16(24)10-8-14(22(27)28)18(20)12(4)6-2/h7-12,23-24H,5-6H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 2-butan-2-yl-3-(2-butan-2-yl-3-carboxy-6-hydroxyphenyl)sulfonyl-4-hydroxybenzoic acid?
2-butan-2-yl-3-(2-butan-2-yl-3-carboxy-6-hydroxyphenyl)sulfonyl-4-hydroxybenzoic acid has a molecular weight of 450.51 g/mol, XLogP of 4.35, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-3-(2-butan-2-yl-3-carboxy-6-hydroxyphenyl)sulfonyl-4-hydroxybenzoic acid is sourced from PubChem (CID 70358840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).