2,6-di(nonyl)naphthalene-1,5-disulfonic acid

C28H44O6S2 — CID 57358299

IUPAC2,6-di(nonyl)naphthalene-1,5-disulfonic acid
SMILESCCCCCCCCCc1ccc2c(S(=O)(=O)O)c(CCCCCCCCC)ccc2c1S(=O)(=O)O
InChIInChI=1S/C28H44O6S2/c1-3-5-7-9-11-13-15-17-23-19-21-26-25(27(23)35(29,30)31)22-20-24(28(26)36(32,33)34)18-16-14-12-10-8-6-4-2/h19-22H,3-18H2,1-2H3,(H,29,30,31)(H,32,33,34)
InChIKeyKVOYCYJHAKSFSR-UHFFFAOYSA-N
MW540.79 g/mol
LogP7.92
Rot. Bonds18

About 2,6-di(nonyl)naphthalene-1,5-disulfonic acid

2,6-di(nonyl)naphthalene-1,5-disulfonic acid (PubChem CID 57358299) has the molecular formula C28H44O6S2 and a molecular weight of 540.79 g/mol. Its IUPAC name is 2,6-di(nonyl)naphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name2,6-di(nonyl)naphthalene-1,5-disulfonic acid
PubChem CID57358299
Molecular FormulaC28H44O6S2
Molecular Weight540.79 g/mol
Exact Mass540.26
IUPAC Name2,6-di(nonyl)naphthalene-1,5-disulfonic acid
SMILESCCCCCCCCCc1ccc2c(S(=O)(=O)O)c(CCCCCCCCC)ccc2c1S(=O)(=O)O
InChIInChI=1S/C28H44O6S2/c1-3-5-7-9-11-13-15-17-23-19-21-26-25(27(23)35(29,30)31)22-20-24(28(26)36(32,33)34)18-16-14-12-10-8-6-4-2/h19-22H,3-18H2,1-2H3,(H,29,30,31)(H,32,33,34)
InChIKeyKVOYCYJHAKSFSR-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

CID 87495207
CID 87495207
2,4-di(undecyl)naphthalene-1-sulfonic acid
CID 101319059
2,7-di(heptadecyl)naphthalene-1-sulfonic acid
CID 101319308
calcium;2-dodecylnaphthalene-1-sulfonic acid;hydride
CID 173426649
sodium;2,6-didodecylnaphthalene-1-sulfonic acid;hydride
CID 173287771
2,3-dimethyl-6-tridecylbenzenesulfonic acid
CID 14205936
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
2-dodecyl-6-hydroxybenzenesulfonic acid
CID 23044763
3-octadecylbenzene-1,2-disulfonic acid
CID 18944543
2-aminoethanol;2-undecylnaphthalene-1-sulfonic acid
CID 173456660

Frequently Asked Questions

What is the IUPAC name of 2,6-di(nonyl)naphthalene-1,5-disulfonic acid?
The IUPAC name of 2,6-di(nonyl)naphthalene-1,5-disulfonic acid (CID 57358299) is 2,6-di(nonyl)naphthalene-1,5-disulfonic acid.
What is the SMILES notation for 2,6-di(nonyl)naphthalene-1,5-disulfonic acid?
The canonical SMILES for 2,6-di(nonyl)naphthalene-1,5-disulfonic acid is CCCCCCCCCc1ccc2c(S(=O)(=O)O)c(CCCCCCCCC)ccc2c1S(=O)(=O)O.
What is the InChIKey of 2,6-di(nonyl)naphthalene-1,5-disulfonic acid?
The InChIKey is KVOYCYJHAKSFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O6S2/c1-3-5-7-9-11-13-15-17-23-19-21-26-25(27(23)35(29,30)31)22-20-24(28(26)36(32,33)34)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 2,6-di(nonyl)naphthalene-1,5-disulfonic acid?
2,6-di(nonyl)naphthalene-1,5-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 2,6-di(nonyl)naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 57358299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).