5,8-di(nonyl)naphthalene-1,2-disulfonic acid

C28H44O6S2 — CID 57207242

IUPAC5,8-di(nonyl)naphthalene-1,2-disulfonic acid
SMILESCCCCCCCCCc1ccc(CCCCCCCCC)c2c(S(=O)(=O)O)c(S(=O)(=O)O)ccc12
InChIInChI=1S/C28H44O6S2/c1-3-5-7-9-11-13-15-17-23-19-20-24(18-16-14-12-10-8-6-4-2)27-25(23)21-22-26(35(29,30)31)28(27)36(32,33)34/h19-22H,3-18H2,1-2H3,(H,29,30,31)(H,32,33,34)
InChIKeyDTVSXGIGPBNXJH-UHFFFAOYSA-N
MW540.79 g/mol
LogP7.92
Rot. Bonds18

About 5,8-di(nonyl)naphthalene-1,2-disulfonic acid

5,8-di(nonyl)naphthalene-1,2-disulfonic acid (PubChem CID 57207242) has the molecular formula C28H44O6S2 and a molecular weight of 540.79 g/mol. Its IUPAC name is 5,8-di(nonyl)naphthalene-1,2-disulfonic acid.

Molecular Properties

Compound Name5,8-di(nonyl)naphthalene-1,2-disulfonic acid
PubChem CID57207242
Molecular FormulaC28H44O6S2
Molecular Weight540.79 g/mol
Exact Mass540.26
IUPAC Name5,8-di(nonyl)naphthalene-1,2-disulfonic acid
SMILESCCCCCCCCCc1ccc(CCCCCCCCC)c2c(S(=O)(=O)O)c(S(=O)(=O)O)ccc12
InChIInChI=1S/C28H44O6S2/c1-3-5-7-9-11-13-15-17-23-19-20-24(18-16-14-12-10-8-6-4-2)27-25(23)21-22-26(35(29,30)31)28(27)36(32,33)34/h19-22H,3-18H2,1-2H3,(H,29,30,31)(H,32,33,34)
InChIKeyDTVSXGIGPBNXJH-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

4,8-dipentylnaphthalene-1-sulfonic acid
CID 101322532
5,8-dipentylnaphthalene-1-sulfonic acid
CID 101322538
2,6-di(nonyl)naphthalene-1,5-disulfonic acid
CID 57358299
3,4-dioctylbenzene-1,2-disulfonic acid
CID 18944593
4,5-di(tetradecyl)naphthalene-1-sulfonic acid
CID 101319199
8-methoxy-4-tetradecylnaphthalene-1-sulfonic acid
CID 101310381
3-octadecylbenzene-1,2-disulfonic acid
CID 18944543
3-octylbenzene-1,2-disulfonic acid
CID 18944592
3-nonylbenzene-1,2-disulfonic acid
CID 18944644
4-nonyl-2,3-dioctylbenzenesulfonic acid
CID 18411323
4,5-dibutylnaphthalene-1-sulfonic acid
CID 54390432
sodium 4,8-dihexylnaphthalene-1-sulfonate
CID 23677798

Frequently Asked Questions

What is the IUPAC name of 5,8-di(nonyl)naphthalene-1,2-disulfonic acid?
The IUPAC name of 5,8-di(nonyl)naphthalene-1,2-disulfonic acid (CID 57207242) is 5,8-di(nonyl)naphthalene-1,2-disulfonic acid.
What is the SMILES notation for 5,8-di(nonyl)naphthalene-1,2-disulfonic acid?
The canonical SMILES for 5,8-di(nonyl)naphthalene-1,2-disulfonic acid is CCCCCCCCCc1ccc(CCCCCCCCC)c2c(S(=O)(=O)O)c(S(=O)(=O)O)ccc12.
What is the InChIKey of 5,8-di(nonyl)naphthalene-1,2-disulfonic acid?
The InChIKey is DTVSXGIGPBNXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O6S2/c1-3-5-7-9-11-13-15-17-23-19-20-24(18-16-14-12-10-8-6-4-2)27-25(23)21-22-26(35(29,30)31)28(27)36(32,33)34/h19-22H,3-18H2,1-2H3,(H,29,30,31)(H,32,33,34).
What are the key properties of 5,8-di(nonyl)naphthalene-1,2-disulfonic acid?
5,8-di(nonyl)naphthalene-1,2-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 5,8-di(nonyl)naphthalene-1,2-disulfonic acid is sourced from PubChem (CID 57207242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).