2,5-dipropyl-4-undecylbenzenesulfonic acid

C23H40O3S — CID 102390588

IUPAC2,5-dipropyl-4-undecylbenzenesulfonic acid
SMILESCCCCCCCCCCCc1cc(CCC)c(S(=O)(=O)O)cc1CCC
InChIInChI=1S/C23H40O3S/c1-4-7-8-9-10-11-12-13-14-17-21-18-22(16-6-3)23(27(24,25)26)19-20(21)15-5-2/h18-19H,4-17H2,1-3H3,(H,24,25,26)
InChIKeyGSWCYJSMURYBBL-UHFFFAOYSA-N
MW396.64 g/mol
LogP6.91
Rot. Bonds15

About 2,5-dipropyl-4-undecylbenzenesulfonic acid

2,5-dipropyl-4-undecylbenzenesulfonic acid (PubChem CID 102390588) has the molecular formula C23H40O3S and a molecular weight of 396.64 g/mol. Its IUPAC name is 2,5-dipropyl-4-undecylbenzenesulfonic acid.

Molecular Properties

Compound Name2,5-dipropyl-4-undecylbenzenesulfonic acid
PubChem CID102390588
Molecular FormulaC23H40O3S
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Name2,5-dipropyl-4-undecylbenzenesulfonic acid
SMILESCCCCCCCCCCCc1cc(CCC)c(S(=O)(=O)O)cc1CCC
InChIInChI=1S/C23H40O3S/c1-4-7-8-9-10-11-12-13-14-17-21-18-22(16-6-3)23(27(24,25)26)19-20(21)15-5-2/h18-19H,4-17H2,1-3H3,(H,24,25,26)
InChIKeyGSWCYJSMURYBBL-UHFFFAOYSA-N
XLogP6.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

3,6-di(nonyl)naphthalene-2,7-disulfonic acid
CID 11434893
3,8-didodecylnaphthalene-2-sulfonic acid
CID 101319611
3,5-dihexylnaphthalene-2-sulfonic acid
CID 101319397
5-hexadecyl-2,3,4-trimethylbenzenesulfonic acid
CID 141115359
3-hexylazulene-1-sulfonic acid
CID 102439861
6-decyl-2-benzothiophene-5-sulfonic acid
CID 87845511
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-docosylbenzenesulfonic acid
CID 14818387
2-hexadecyl-4-hydroxybenzenesulfonic acid
CID 101301390
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
6,7-di(tridecyl)naphthalene-1-sulfonic acid
CID 101319172
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512

Frequently Asked Questions

What is the IUPAC name of 2,5-dipropyl-4-undecylbenzenesulfonic acid?
The IUPAC name of 2,5-dipropyl-4-undecylbenzenesulfonic acid (CID 102390588) is 2,5-dipropyl-4-undecylbenzenesulfonic acid.
What is the SMILES notation for 2,5-dipropyl-4-undecylbenzenesulfonic acid?
The canonical SMILES for 2,5-dipropyl-4-undecylbenzenesulfonic acid is CCCCCCCCCCCc1cc(CCC)c(S(=O)(=O)O)cc1CCC.
What is the InChIKey of 2,5-dipropyl-4-undecylbenzenesulfonic acid?
The InChIKey is GSWCYJSMURYBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O3S/c1-4-7-8-9-10-11-12-13-14-17-21-18-22(16-6-3)23(27(24,25)26)19-20(21)15-5-2/h18-19H,4-17H2,1-3H3,(H,24,25,26).
What are the key properties of 2,5-dipropyl-4-undecylbenzenesulfonic acid?
2,5-dipropyl-4-undecylbenzenesulfonic acid has a molecular weight of 396.64 g/mol, XLogP of 6.91, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dipropyl-4-undecylbenzenesulfonic acid is sourced from PubChem (CID 102390588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).