3,4-dioctylbenzene-1,2-disulfonic acid

C22H38O6S2 — CID 18944593

IUPAC3,4-dioctylbenzene-1,2-disulfonic acid
SMILESCCCCCCCCc1ccc(S(=O)(=O)O)c(S(=O)(=O)O)c1CCCCCCCC
InChIInChI=1S/C22H38O6S2/c1-3-5-7-9-11-13-15-19-17-18-21(29(23,24)25)22(30(26,27)28)20(19)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3,(H,23,24,25)(H,26,27,28)
InChIKeyXIOJFHOFJBMLFX-UHFFFAOYSA-N
MW462.67 g/mol
LogP5.99
Rot. Bonds16

About 3,4-dioctylbenzene-1,2-disulfonic acid

3,4-dioctylbenzene-1,2-disulfonic acid (PubChem CID 18944593) has the molecular formula C22H38O6S2 and a molecular weight of 462.67 g/mol. Its IUPAC name is 3,4-dioctylbenzene-1,2-disulfonic acid.

Molecular Properties

Compound Name3,4-dioctylbenzene-1,2-disulfonic acid
PubChem CID18944593
Molecular FormulaC22H38O6S2
Molecular Weight462.67 g/mol
Exact Mass462.21
IUPAC Name3,4-dioctylbenzene-1,2-disulfonic acid
SMILESCCCCCCCCc1ccc(S(=O)(=O)O)c(S(=O)(=O)O)c1CCCCCCCC
InChIInChI=1S/C22H38O6S2/c1-3-5-7-9-11-13-15-19-17-18-21(29(23,24)25)22(30(26,27)28)20(19)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3,(H,23,24,25)(H,26,27,28)
InChIKeyXIOJFHOFJBMLFX-UHFFFAOYSA-N
XLogP5.99
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 55.99
H-Bond Donors ≤ 52
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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Related Compounds

4-nonyl-2,3-dioctylbenzenesulfonic acid
CID 18411323
2,3-diheptylbenzenesulfonic acid
CID 122610793
2,3-di(heptadecyl)benzenesulfonic acid
CID 122610837
5,8-di(nonyl)naphthalene-1,2-disulfonic acid
CID 57207242
3-nonylbenzene-1,2-disulfonic acid
CID 18944644
3-octylbenzene-1,2-disulfonic acid
CID 18944592
3-octadecylbenzene-1,2-disulfonic acid
CID 18944543
2,6-di(nonyl)naphthalene-1,5-disulfonic acid
CID 57358299
5,6-di(nonyl)naphthalene-1-sulfonic acid
CID 101309956
2,3-dimethyl-6-tridecylbenzenesulfonic acid
CID 14205936
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
sulfuric acid;1,2,3-trioctylbenzene
CID 172814095

Frequently Asked Questions

What is the IUPAC name of 3,4-dioctylbenzene-1,2-disulfonic acid?
The IUPAC name of 3,4-dioctylbenzene-1,2-disulfonic acid (CID 18944593) is 3,4-dioctylbenzene-1,2-disulfonic acid.
What is the SMILES notation for 3,4-dioctylbenzene-1,2-disulfonic acid?
The canonical SMILES for 3,4-dioctylbenzene-1,2-disulfonic acid is CCCCCCCCc1ccc(S(=O)(=O)O)c(S(=O)(=O)O)c1CCCCCCCC.
What is the InChIKey of 3,4-dioctylbenzene-1,2-disulfonic acid?
The InChIKey is XIOJFHOFJBMLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O6S2/c1-3-5-7-9-11-13-15-19-17-18-21(29(23,24)25)22(30(26,27)28)20(19)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3,(H,23,24,25)(H,26,27,28).
What are the key properties of 3,4-dioctylbenzene-1,2-disulfonic acid?
3,4-dioctylbenzene-1,2-disulfonic acid has a molecular weight of 462.67 g/mol, XLogP of 5.99, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dioctylbenzene-1,2-disulfonic acid is sourced from PubChem (CID 18944593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).