3-octadecylbenzene-1,2-disulfonic acid

C24H42O6S2 — CID 18944543

IUPAC3-octadecylbenzene-1,2-disulfonic acid
SMILESCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C24H42O6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23(31(25,26)27)24(22)32(28,29)30/h18,20-21H,2-17,19H2,1H3,(H,25,26,27)(H,28,29,30)
InChIKeyKZEIHYVDGVIJRB-UHFFFAOYSA-N
MW490.73 g/mol
LogP6.98
Rot. Bonds19

About 3-octadecylbenzene-1,2-disulfonic acid

3-octadecylbenzene-1,2-disulfonic acid (PubChem CID 18944543) has the molecular formula C24H42O6S2 and a molecular weight of 490.73 g/mol. Its IUPAC name is 3-octadecylbenzene-1,2-disulfonic acid.

Molecular Properties

Compound Name3-octadecylbenzene-1,2-disulfonic acid
PubChem CID18944543
Molecular FormulaC24H42O6S2
Molecular Weight490.73 g/mol
Exact Mass490.24
IUPAC Name3-octadecylbenzene-1,2-disulfonic acid
SMILESCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C24H42O6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23(31(25,26)27)24(22)32(28,29)30/h18,20-21H,2-17,19H2,1H3,(H,25,26,27)(H,28,29,30)
InChIKeyKZEIHYVDGVIJRB-UHFFFAOYSA-N
XLogP6.98
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.73
LogP ≤ 56.98
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

3-octylbenzene-1,2-disulfonic acid
CID 18944592
3-nonylbenzene-1,2-disulfonic acid
CID 18944644
2-dodecyl-6-hydroxybenzenesulfonic acid
CID 23044763
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-docosylbenzenesulfonic acid
CID 14818387
2,3-diheptylbenzenesulfonic acid
CID 122610793
3-dodecyl-2-methylbenzenesulfonic acid
CID 14917352
2-hydroxy-3-octadecylbenzenesulfonic acid
CID 20563300
2,3-di(heptadecyl)benzenesulfonic acid
CID 122610837
2-dodecylbenzenesulfonic acid;iron
CID 87235143
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512
sodium 2-decylbenzenesulfonic acid
CID 23072893

Frequently Asked Questions

What is the IUPAC name of 3-octadecylbenzene-1,2-disulfonic acid?
The IUPAC name of 3-octadecylbenzene-1,2-disulfonic acid (CID 18944543) is 3-octadecylbenzene-1,2-disulfonic acid.
What is the SMILES notation for 3-octadecylbenzene-1,2-disulfonic acid?
The canonical SMILES for 3-octadecylbenzene-1,2-disulfonic acid is CCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1S(=O)(=O)O.
What is the InChIKey of 3-octadecylbenzene-1,2-disulfonic acid?
The InChIKey is KZEIHYVDGVIJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23(31(25,26)27)24(22)32(28,29)30/h18,20-21H,2-17,19H2,1H3,(H,25,26,27)(H,28,29,30).
What are the key properties of 3-octadecylbenzene-1,2-disulfonic acid?
3-octadecylbenzene-1,2-disulfonic acid has a molecular weight of 490.73 g/mol, XLogP of 6.98, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadecylbenzene-1,2-disulfonic acid is sourced from PubChem (CID 18944543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).