4-nonyl-2,3-dioctylbenzenesulfonic acid

C31H56O3S — CID 18411323

IUPAC4-nonyl-2,3-dioctylbenzenesulfonic acid
SMILESCCCCCCCCCc1ccc(S(=O)(=O)O)c(CCCCCCCC)c1CCCCCCCC
InChIInChI=1S/C31H56O3S/c1-4-7-10-13-16-17-20-23-28-26-27-31(35(32,33)34)30(25-22-19-15-12-9-6-3)29(28)24-21-18-14-11-8-5-2/h26-27H,4-25H2,1-3H3,(H,32,33,34)
InChIKeyLSYYCMPETBSEOF-UHFFFAOYSA-N
MW508.85 g/mol
LogP10.03
Rot. Bonds23

About 4-nonyl-2,3-dioctylbenzenesulfonic acid

4-nonyl-2,3-dioctylbenzenesulfonic acid (PubChem CID 18411323) has the molecular formula C31H56O3S and a molecular weight of 508.85 g/mol. Its IUPAC name is 4-nonyl-2,3-dioctylbenzenesulfonic acid.

Molecular Properties

Compound Name4-nonyl-2,3-dioctylbenzenesulfonic acid
PubChem CID18411323
Molecular FormulaC31H56O3S
Molecular Weight508.85 g/mol
Exact Mass508.40
IUPAC Name4-nonyl-2,3-dioctylbenzenesulfonic acid
SMILESCCCCCCCCCc1ccc(S(=O)(=O)O)c(CCCCCCCC)c1CCCCCCCC
InChIInChI=1S/C31H56O3S/c1-4-7-10-13-16-17-20-23-28-26-27-31(35(32,33)34)30(25-22-19-15-12-9-6-3)29(28)24-21-18-14-11-8-5-2/h26-27H,4-25H2,1-3H3,(H,32,33,34)
InChIKeyLSYYCMPETBSEOF-UHFFFAOYSA-N
XLogP10.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.85
LogP ≤ 510.03
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'}

Analyze 4-nonyl-2,3-dioctylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dioctylbenzene-1,2-disulfonic acid
CID 18944593
2,3-diheptylbenzenesulfonic acid
CID 122610793
2,3-di(heptadecyl)benzenesulfonic acid
CID 122610837
1-carbamimidoylguanidine;2,3,4-trioctylbenzenesulfonic acid
CID 176537474
lithium 2,3,4-trioctylbenzenesulfonate
CID 139620772
sodium 2,3,4-tri(nonadecyl)benzenesulfonate
CID 122612718
sodium 2,3-di(nonyl)-4-sulfophenolate
CID 170846726
5,6-di(nonyl)naphthalene-1-sulfonic acid
CID 101309956
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
azane;3,4-dimethyl-2-nonylbenzenesulfonic acid
CID 173344660
5,6-di(undecyl)naphthalene-2-sulfonic acid
CID 101319581
5,6-di(pentadecyl)naphthalene-2-sulfonic acid
CID 101319747

Frequently Asked Questions

What is the IUPAC name of 4-nonyl-2,3-dioctylbenzenesulfonic acid?
The IUPAC name of 4-nonyl-2,3-dioctylbenzenesulfonic acid (CID 18411323) is 4-nonyl-2,3-dioctylbenzenesulfonic acid.
What is the SMILES notation for 4-nonyl-2,3-dioctylbenzenesulfonic acid?
The canonical SMILES for 4-nonyl-2,3-dioctylbenzenesulfonic acid is CCCCCCCCCc1ccc(S(=O)(=O)O)c(CCCCCCCC)c1CCCCCCCC.
What is the InChIKey of 4-nonyl-2,3-dioctylbenzenesulfonic acid?
The InChIKey is LSYYCMPETBSEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O3S/c1-4-7-10-13-16-17-20-23-28-26-27-31(35(32,33)34)30(25-22-19-15-12-9-6-3)29(28)24-21-18-14-11-8-5-2/h26-27H,4-25H2,1-3H3,(H,32,33,34).
What are the key properties of 4-nonyl-2,3-dioctylbenzenesulfonic acid?
4-nonyl-2,3-dioctylbenzenesulfonic acid has a molecular weight of 508.85 g/mol, XLogP of 10.03, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nonyl-2,3-dioctylbenzenesulfonic acid is sourced from PubChem (CID 18411323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).