7,8-diheptylnaphthalene-2-sulfonic acid

C24H36O3S — CID 101319465

IUPAC7,8-diheptylnaphthalene-2-sulfonic acid
SMILESCCCCCCCc1ccc2ccc(S(=O)(=O)O)cc2c1CCCCCCC
InChIInChI=1S/C24H36O3S/c1-3-5-7-9-11-13-20-15-16-21-17-18-22(28(25,26)27)19-24(21)23(20)14-12-10-8-6-4-2/h15-19H,3-14H2,1-2H3,(H,25,26,27)
InChIKeyRSSJQTQGQWXZPQ-UHFFFAOYSA-N
MW404.62 g/mol
LogP7.11
Rot. Bonds13

About 7,8-diheptylnaphthalene-2-sulfonic acid

7,8-diheptylnaphthalene-2-sulfonic acid (PubChem CID 101319465) has the molecular formula C24H36O3S and a molecular weight of 404.62 g/mol. Its IUPAC name is 7,8-diheptylnaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7,8-diheptylnaphthalene-2-sulfonic acid
PubChem CID101319465
Molecular FormulaC24H36O3S
Molecular Weight404.62 g/mol
Exact Mass404.24
IUPAC Name7,8-diheptylnaphthalene-2-sulfonic acid
SMILESCCCCCCCc1ccc2ccc(S(=O)(=O)O)cc2c1CCCCCCC
InChIInChI=1S/C24H36O3S/c1-3-5-7-9-11-13-20-15-16-21-17-18-22(28(25,26)27)19-24(21)23(20)14-12-10-8-6-4-2/h15-19H,3-14H2,1-2H3,(H,25,26,27)
InChIKeyRSSJQTQGQWXZPQ-UHFFFAOYSA-N
XLogP7.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.62
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

5,6-di(pentadecyl)naphthalene-2-sulfonic acid
CID 101319747
5,6-di(undecyl)naphthalene-2-sulfonic acid
CID 101319581
5,6-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319831
potassium 7,8-didodecylnaphthalene-2-sulfonate
CID 101324114
8-decylnaphthalene-2-sulfonic acid
CID 101315066
3,4-di(nonyl)naphthalene-1,6-disulfonic acid
CID 174830226
6,7-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319669
6,8-dipentylnaphthalene-2-sulfonic acid
CID 101323965
1,2-di(pentadecyl)naphthalene;sulfuric acid
CID 172768972
sodium 5,6-dihexylnaphthalene-2-sulfonate
CID 101325030
potassium 5,6-di(tetradecyl)naphthalene-2-sulfonate
CID 101324151
sodium 5,6-dioctylnaphthalene-2-sulfonate
CID 101325072

Frequently Asked Questions

What is the IUPAC name of 7,8-diheptylnaphthalene-2-sulfonic acid?
The IUPAC name of 7,8-diheptylnaphthalene-2-sulfonic acid (CID 101319465) is 7,8-diheptylnaphthalene-2-sulfonic acid.
What is the SMILES notation for 7,8-diheptylnaphthalene-2-sulfonic acid?
The canonical SMILES for 7,8-diheptylnaphthalene-2-sulfonic acid is CCCCCCCc1ccc2ccc(S(=O)(=O)O)cc2c1CCCCCCC.
What is the InChIKey of 7,8-diheptylnaphthalene-2-sulfonic acid?
The InChIKey is RSSJQTQGQWXZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O3S/c1-3-5-7-9-11-13-20-15-16-21-17-18-22(28(25,26)27)19-24(21)23(20)14-12-10-8-6-4-2/h15-19H,3-14H2,1-2H3,(H,25,26,27).
What are the key properties of 7,8-diheptylnaphthalene-2-sulfonic acid?
7,8-diheptylnaphthalene-2-sulfonic acid has a molecular weight of 404.62 g/mol, XLogP of 7.11, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-diheptylnaphthalene-2-sulfonic acid is sourced from PubChem (CID 101319465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).