3,6-di(nonyl)naphthalene-2,7-disulfonic acid

C28H44O6S2 — CID 11434893

IUPAC3,6-di(nonyl)naphthalene-2,7-disulfonic acid
SMILESCCCCCCCCCc1cc2cc(CCCCCCCCC)c(S(=O)(=O)O)cc2cc1S(=O)(=O)O
InChIInChI=1S/C28H44O6S2/c1-3-5-7-9-11-13-15-17-23-19-25-20-24(18-16-14-12-10-8-6-4-2)28(36(32,33)34)22-26(25)21-27(23)35(29,30)31/h19-22H,3-18H2,1-2H3,(H,29,30,31)(H,32,33,34)
InChIKeyODUGEVFUOXPUBK-UHFFFAOYSA-N
MW540.79 g/mol
LogP7.92
Rot. Bonds18

About 3,6-di(nonyl)naphthalene-2,7-disulfonic acid

3,6-di(nonyl)naphthalene-2,7-disulfonic acid (PubChem CID 11434893) has the molecular formula C28H44O6S2 and a molecular weight of 540.79 g/mol. Its IUPAC name is 3,6-di(nonyl)naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name3,6-di(nonyl)naphthalene-2,7-disulfonic acid
PubChem CID11434893
Molecular FormulaC28H44O6S2
Molecular Weight540.79 g/mol
Exact Mass540.26
IUPAC Name3,6-di(nonyl)naphthalene-2,7-disulfonic acid
SMILESCCCCCCCCCc1cc2cc(CCCCCCCCC)c(S(=O)(=O)O)cc2cc1S(=O)(=O)O
InChIInChI=1S/C28H44O6S2/c1-3-5-7-9-11-13-15-17-23-19-25-20-24(18-16-14-12-10-8-6-4-2)28(36(32,33)34)22-26(25)21-27(23)35(29,30)31/h19-22H,3-18H2,1-2H3,(H,29,30,31)(H,32,33,34)
InChIKeyODUGEVFUOXPUBK-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

6-decyl-2-benzothiophene-5-sulfonic acid
CID 87845511
3,6-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319649
3,7-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319819
3,8-didodecylnaphthalene-2-sulfonic acid
CID 101319611
2,5-dipropyl-4-undecylbenzenesulfonic acid
CID 102390588
3,5-dihexylnaphthalene-2-sulfonic acid
CID 101319397
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
2-hexadecyl-4-hydroxybenzenesulfonic acid
CID 101301390
6,7-di(tridecyl)naphthalene-1-sulfonic acid
CID 101319172
6,7-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319669
4-tert-butyl-2-hexadecylbenzenesulfonic acid
CID 175694533
5-hexadecyl-2,3,4-trimethylbenzenesulfonic acid
CID 141115359

Frequently Asked Questions

What is the IUPAC name of 3,6-di(nonyl)naphthalene-2,7-disulfonic acid?
The IUPAC name of 3,6-di(nonyl)naphthalene-2,7-disulfonic acid (CID 11434893) is 3,6-di(nonyl)naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 3,6-di(nonyl)naphthalene-2,7-disulfonic acid?
The canonical SMILES for 3,6-di(nonyl)naphthalene-2,7-disulfonic acid is CCCCCCCCCc1cc2cc(CCCCCCCCC)c(S(=O)(=O)O)cc2cc1S(=O)(=O)O.
What is the InChIKey of 3,6-di(nonyl)naphthalene-2,7-disulfonic acid?
The InChIKey is ODUGEVFUOXPUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O6S2/c1-3-5-7-9-11-13-15-17-23-19-25-20-24(18-16-14-12-10-8-6-4-2)28(36(32,33)34)22-26(25)21-27(23)35(29,30)31/h19-22H,3-18H2,1-2H3,(H,29,30,31)(H,32,33,34).
What are the key properties of 3,6-di(nonyl)naphthalene-2,7-disulfonic acid?
3,6-di(nonyl)naphthalene-2,7-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 3,6-di(nonyl)naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 11434893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).