2,4-dibutyl-6-(5-phenylpentyl)-5-sulfobenzene-1,3-dicarboxylic acid

C27H36O7S — CID 150996195

IUPAC2,4-dibutyl-6-(5-phenylpentyl)-5-sulfobenzene-1,3-dicarboxylic acid
SMILESCCCCc1c(C(=O)O)c(CCCC)c(S(=O)(=O)O)c(CCCCCc2ccccc2)c1C(=O)O
InChIInChI=1S/C27H36O7S/c1-3-5-16-20-23(26(28)29)21(17-6-4-2)25(35(32,33)34)22(24(20)27(30)31)18-12-8-11-15-19-13-9-7-10-14-19/h7,9-10,13-14H,3-6,8,11-12,15-18H2,1-2H3,(H,28,29)(H,30,31)(H,32,33,34)
InChIKeyLTDJZYDMMIWXFM-UHFFFAOYSA-N
MW504.65 g/mol
LogP5.97
Rot. Bonds15

About 2,4-dibutyl-6-(5-phenylpentyl)-5-sulfobenzene-1,3-dicarboxylic acid

2,4-dibutyl-6-(5-phenylpentyl)-5-sulfobenzene-1,3-dicarboxylic acid (PubChem CID 150996195) has the molecular formula C27H36O7S and a molecular weight of 504.65 g/mol. Its IUPAC name is 2,4-dibutyl-6-(5-phenylpentyl)-5-sulfobenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2,4-dibutyl-6-(5-phenylpentyl)-5-sulfobenzene-1,3-dicarboxylic acid
PubChem CID150996195
Molecular FormulaC27H36O7S
Molecular Weight504.65 g/mol
Exact Mass504.22
IUPAC Name2,4-dibutyl-6-(5-phenylpentyl)-5-sulfobenzene-1,3-dicarboxylic acid
SMILESCCCCc1c(C(=O)O)c(CCCC)c(S(=O)(=O)O)c(CCCCCc2ccccc2)c1C(=O)O
InChIInChI=1S/C27H36O7S/c1-3-5-16-20-23(26(28)29)21(17-6-4-2)25(35(32,33)34)22(24(20)27(30)31)18-12-8-11-15-19-13-9-7-10-14-19/h7,9-10,13-14H,3-6,8,11-12,15-18H2,1-2H3,(H,28,29)(H,30,31)(H,32,33,34)
InChIKeyLTDJZYDMMIWXFM-UHFFFAOYSA-N
XLogP5.97
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibutyl-6-(5-phenylpentyl)-5-sulfobenzene-1,3-dicarboxylic acid?
The IUPAC name of 2,4-dibutyl-6-(5-phenylpentyl)-5-sulfobenzene-1,3-dicarboxylic acid (CID 150996195) is 2,4-dibutyl-6-(5-phenylpentyl)-5-sulfobenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2,4-dibutyl-6-(5-phenylpentyl)-5-sulfobenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2,4-dibutyl-6-(5-phenylpentyl)-5-sulfobenzene-1,3-dicarboxylic acid is CCCCc1c(C(=O)O)c(CCCC)c(S(=O)(=O)O)c(CCCCCc2ccccc2)c1C(=O)O.
What is the InChIKey of 2,4-dibutyl-6-(5-phenylpentyl)-5-sulfobenzene-1,3-dicarboxylic acid?
The InChIKey is LTDJZYDMMIWXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O7S/c1-3-5-16-20-23(26(28)29)21(17-6-4-2)25(35(32,33)34)22(24(20)27(30)31)18-12-8-11-15-19-13-9-7-10-14-19/h7,9-10,13-14H,3-6,8,11-12,15-18H2,1-2H3,(H,28,29)(H,30,31)(H,32,33,34).
What are the key properties of 2,4-dibutyl-6-(5-phenylpentyl)-5-sulfobenzene-1,3-dicarboxylic acid?
2,4-dibutyl-6-(5-phenylpentyl)-5-sulfobenzene-1,3-dicarboxylic acid has a molecular weight of 504.65 g/mol, XLogP of 5.97, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibutyl-6-(5-phenylpentyl)-5-sulfobenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 150996195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).