2-butyl-4-(3-butyl-4-carboxyphenyl)sulfonylbenzoic acid

C22H26O6S — CID 69117543

IUPAC2-butyl-4-(3-butyl-4-carboxyphenyl)sulfonylbenzoic acid
SMILESCCCCc1cc(S(=O)(=O)c2ccc(C(=O)O)c(CCCC)c2)ccc1C(=O)O
InChIInChI=1S/C22H26O6S/c1-3-5-7-15-13-17(9-11-19(15)21(23)24)29(27,28)18-10-12-20(22(25)26)16(14-18)8-6-4-2/h9-14H,3-8H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyISNIKVDRDWBTDR-UHFFFAOYSA-N
MW418.51 g/mol
LogP4.60
Rot. Bonds10

About 2-butyl-4-(3-butyl-4-carboxyphenyl)sulfonylbenzoic acid

2-butyl-4-(3-butyl-4-carboxyphenyl)sulfonylbenzoic acid (PubChem CID 69117543) has the molecular formula C22H26O6S and a molecular weight of 418.51 g/mol. Its IUPAC name is 2-butyl-4-(3-butyl-4-carboxyphenyl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-butyl-4-(3-butyl-4-carboxyphenyl)sulfonylbenzoic acid
PubChem CID69117543
Molecular FormulaC22H26O6S
Molecular Weight418.51 g/mol
Exact Mass418.15
IUPAC Name2-butyl-4-(3-butyl-4-carboxyphenyl)sulfonylbenzoic acid
SMILESCCCCc1cc(S(=O)(=O)c2ccc(C(=O)O)c(CCCC)c2)ccc1C(=O)O
InChIInChI=1S/C22H26O6S/c1-3-5-7-15-13-17(9-11-19(15)21(23)24)29(27,28)18-10-12-20(22(25)26)16(14-18)8-6-4-2/h9-14H,3-8H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyISNIKVDRDWBTDR-UHFFFAOYSA-N
XLogP4.60
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 23112599
4-methyl-2-tetradecylbenzoic acid
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4-hydroxy-2-pentadecylbenzoic acid
CID 69021357
2-ethyl-4-sulfamoylbenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-(3-butyl-4-carboxyphenyl)sulfonylbenzoic acid?
The IUPAC name of 2-butyl-4-(3-butyl-4-carboxyphenyl)sulfonylbenzoic acid (CID 69117543) is 2-butyl-4-(3-butyl-4-carboxyphenyl)sulfonylbenzoic acid.
What is the SMILES notation for 2-butyl-4-(3-butyl-4-carboxyphenyl)sulfonylbenzoic acid?
The canonical SMILES for 2-butyl-4-(3-butyl-4-carboxyphenyl)sulfonylbenzoic acid is CCCCc1cc(S(=O)(=O)c2ccc(C(=O)O)c(CCCC)c2)ccc1C(=O)O.
What is the InChIKey of 2-butyl-4-(3-butyl-4-carboxyphenyl)sulfonylbenzoic acid?
The InChIKey is ISNIKVDRDWBTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6S/c1-3-5-7-15-13-17(9-11-19(15)21(23)24)29(27,28)18-10-12-20(22(25)26)16(14-18)8-6-4-2/h9-14H,3-8H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-butyl-4-(3-butyl-4-carboxyphenyl)sulfonylbenzoic acid?
2-butyl-4-(3-butyl-4-carboxyphenyl)sulfonylbenzoic acid has a molecular weight of 418.51 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-(3-butyl-4-carboxyphenyl)sulfonylbenzoic acid is sourced from PubChem (CID 69117543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).