3,4-di(nonyl)naphthalene-1,6-disulfonic acid

C28H44O6S2 — CID 174830226

IUPAC3,4-di(nonyl)naphthalene-1,6-disulfonic acid
SMILESCCCCCCCCCc1cc(S(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2c1CCCCCCCCC
InChIInChI=1S/C28H44O6S2/c1-3-5-7-9-11-13-15-17-23-21-28(36(32,33)34)26-20-19-24(35(29,30)31)22-27(26)25(23)18-16-14-12-10-8-6-4-2/h19-22H,3-18H2,1-2H3,(H,29,30,31)(H,32,33,34)
InChIKeyHHKVREUTLQPLQF-UHFFFAOYSA-N
MW540.79 g/mol
LogP7.92
Rot. Bonds18

About 3,4-di(nonyl)naphthalene-1,6-disulfonic acid

3,4-di(nonyl)naphthalene-1,6-disulfonic acid (PubChem CID 174830226) has the molecular formula C28H44O6S2 and a molecular weight of 540.79 g/mol. Its IUPAC name is 3,4-di(nonyl)naphthalene-1,6-disulfonic acid.

Molecular Properties

Compound Name3,4-di(nonyl)naphthalene-1,6-disulfonic acid
PubChem CID174830226
Molecular FormulaC28H44O6S2
Molecular Weight540.79 g/mol
Exact Mass540.26
IUPAC Name3,4-di(nonyl)naphthalene-1,6-disulfonic acid
SMILESCCCCCCCCCc1cc(S(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2c1CCCCCCCCC
InChIInChI=1S/C28H44O6S2/c1-3-5-7-9-11-13-15-17-23-21-28(36(32,33)34)26-20-19-24(35(29,30)31)22-27(26)25(23)18-16-14-12-10-8-6-4-2/h19-22H,3-18H2,1-2H3,(H,29,30,31)(H,32,33,34)
InChIKeyHHKVREUTLQPLQF-UHFFFAOYSA-N
XLogP7.92
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 57.92
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

3,4-dioctylnaphthalene-1-sulfonic acid
CID 101318988
3,4-didecylnaphthalene-1-sulfonic acid
CID 101319028
5,6-di(undecyl)naphthalene-2-sulfonic acid
CID 101319581
5,6-di(pentadecyl)naphthalene-2-sulfonic acid
CID 101319747
5,6-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319831
7,8-diheptylnaphthalene-2-sulfonic acid
CID 101319465
5,6-di(nonyl)naphthalene-1-sulfonic acid
CID 101309956
5-hexylnaphthalene-2-sulfonic acid
CID 101315022
8-decylnaphthalene-2-sulfonic acid
CID 101315066
6,8-dipentylnaphthalene-2-sulfonic acid
CID 101323965
barium(2+);bis(3,4-dioctadecylnaphthalene-1-sulfonate)
CID 101319352
4-tert-butyl-3-dodecylbenzenesulfonic acid
CID 168865049

Frequently Asked Questions

What is the IUPAC name of 3,4-di(nonyl)naphthalene-1,6-disulfonic acid?
The IUPAC name of 3,4-di(nonyl)naphthalene-1,6-disulfonic acid (CID 174830226) is 3,4-di(nonyl)naphthalene-1,6-disulfonic acid.
What is the SMILES notation for 3,4-di(nonyl)naphthalene-1,6-disulfonic acid?
The canonical SMILES for 3,4-di(nonyl)naphthalene-1,6-disulfonic acid is CCCCCCCCCc1cc(S(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2c1CCCCCCCCC.
What is the InChIKey of 3,4-di(nonyl)naphthalene-1,6-disulfonic acid?
The InChIKey is HHKVREUTLQPLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O6S2/c1-3-5-7-9-11-13-15-17-23-21-28(36(32,33)34)26-20-19-24(35(29,30)31)22-27(26)25(23)18-16-14-12-10-8-6-4-2/h19-22H,3-18H2,1-2H3,(H,29,30,31)(H,32,33,34).
What are the key properties of 3,4-di(nonyl)naphthalene-1,6-disulfonic acid?
3,4-di(nonyl)naphthalene-1,6-disulfonic acid has a molecular weight of 540.79 g/mol, XLogP of 7.92, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-di(nonyl)naphthalene-1,6-disulfonic acid is sourced from PubChem (CID 174830226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).