3-octylnaphthalene-1,2-disulfonic acid

C18H24O6S2 — CID 18944571

IUPAC3-octylnaphthalene-1,2-disulfonic acid
SMILESCCCCCCCCc1cc2ccccc2c(S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C18H24O6S2/c1-2-3-4-5-6-7-11-15-13-14-10-8-9-12-16(14)18(26(22,23)24)17(15)25(19,20)21/h8-10,12-13H,2-7,11H2,1H3,(H,19,20,21)(H,22,23,24)
InChIKeyKNQLBJRMECJXBC-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.24
Rot. Bonds9

About 3-octylnaphthalene-1,2-disulfonic acid

3-octylnaphthalene-1,2-disulfonic acid (PubChem CID 18944571) has the molecular formula C18H24O6S2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 3-octylnaphthalene-1,2-disulfonic acid.

Molecular Properties

Compound Name3-octylnaphthalene-1,2-disulfonic acid
PubChem CID18944571
Molecular FormulaC18H24O6S2
Molecular Weight400.52 g/mol
Exact Mass400.10
IUPAC Name3-octylnaphthalene-1,2-disulfonic acid
SMILESCCCCCCCCc1cc2ccccc2c(S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C18H24O6S2/c1-2-3-4-5-6-7-11-15-13-14-10-8-9-12-16(14)18(26(22,23)24)17(15)25(19,20)21/h8-10,12-13H,2-7,11H2,1H3,(H,19,20,21)(H,22,23,24)
InChIKeyKNQLBJRMECJXBC-UHFFFAOYSA-N
XLogP4.24
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.24
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-hexadecylanthracene-1,2-disulfonic acid
CID 150360425
1,3-dioctylnaphthalene-2-sulfonic acid
CID 101319467
calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride
CID 173226904
2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde
CID 130237556
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid
CID 161462295
CID 87495207
CID 87495207
2,4-di(undecyl)naphthalene-1-sulfonic acid
CID 101319059
2,3-di(nonyl)naphthalene-1-sulfonic acid;N-ethylethanamine
CID 173222195
calcium;2-dodecylnaphthalene-1-sulfonic acid;hydride
CID 173426649
CID 87740772
CID 87740772
3,8-didodecylnaphthalene-2-sulfonic acid
CID 101319611
2-aminoethanol;2-undecylnaphthalene-1-sulfonic acid
CID 173456660

Frequently Asked Questions

What is the IUPAC name of 3-octylnaphthalene-1,2-disulfonic acid?
The IUPAC name of 3-octylnaphthalene-1,2-disulfonic acid (CID 18944571) is 3-octylnaphthalene-1,2-disulfonic acid.
What is the SMILES notation for 3-octylnaphthalene-1,2-disulfonic acid?
The canonical SMILES for 3-octylnaphthalene-1,2-disulfonic acid is CCCCCCCCc1cc2ccccc2c(S(=O)(=O)O)c1S(=O)(=O)O.
What is the InChIKey of 3-octylnaphthalene-1,2-disulfonic acid?
The InChIKey is KNQLBJRMECJXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6S2/c1-2-3-4-5-6-7-11-15-13-14-10-8-9-12-16(14)18(26(22,23)24)17(15)25(19,20)21/h8-10,12-13H,2-7,11H2,1H3,(H,19,20,21)(H,22,23,24).
What are the key properties of 3-octylnaphthalene-1,2-disulfonic acid?
3-octylnaphthalene-1,2-disulfonic acid has a molecular weight of 400.52 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octylnaphthalene-1,2-disulfonic acid is sourced from PubChem (CID 18944571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).