5,6-di(pentadecyl)naphthalene-2-sulfonic acid

C40H68O3S — CID 101319747

IUPAC5,6-di(pentadecyl)naphthalene-2-sulfonic acid
SMILESCCCCCCCCCCCCCCCc1ccc2cc(S(=O)(=O)O)ccc2c1CCCCCCCCCCCCCCC
InChIInChI=1S/C40H68O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36-31-32-37-35-38(44(41,42)43)33-34-40(37)39(36)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-35H,3-30H2,1-2H3,(H,41,42,43)
InChIKeyNHSGBKSOTCNTIL-UHFFFAOYSA-N
MW629.05 g/mol
LogP13.35
Rot. Bonds29

About 5,6-di(pentadecyl)naphthalene-2-sulfonic acid

5,6-di(pentadecyl)naphthalene-2-sulfonic acid (PubChem CID 101319747) has the molecular formula C40H68O3S and a molecular weight of 629.05 g/mol. Its IUPAC name is 5,6-di(pentadecyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5,6-di(pentadecyl)naphthalene-2-sulfonic acid
PubChem CID101319747
Molecular FormulaC40H68O3S
Molecular Weight629.05 g/mol
Exact Mass628.49
IUPAC Name5,6-di(pentadecyl)naphthalene-2-sulfonic acid
SMILESCCCCCCCCCCCCCCCc1ccc2cc(S(=O)(=O)O)ccc2c1CCCCCCCCCCCCCCC
InChIInChI=1S/C40H68O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36-31-32-37-35-38(44(41,42)43)33-34-40(37)39(36)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-35H,3-30H2,1-2H3,(H,41,42,43)
InChIKeyNHSGBKSOTCNTIL-UHFFFAOYSA-N
XLogP13.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.05
LogP ≤ 513.35
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(undecyl)naphthalene-2-sulfonic acid
CID 101319581
5,6-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319831
7,8-diheptylnaphthalene-2-sulfonic acid
CID 101319465
potassium 5,6-di(tetradecyl)naphthalene-2-sulfonate
CID 101324151
sodium 5,6-dioctylnaphthalene-2-sulfonate
CID 101325072
calcium bis(5,6-di(tetradecyl)naphthalene-2-sulfonate)
CID 101325489
sodium 5,6-dihexylnaphthalene-2-sulfonate
CID 101325030
3,4-di(nonyl)naphthalene-1,6-disulfonic acid
CID 174830226
5-hexylnaphthalene-2-sulfonic acid
CID 101315022
6,7-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319669
potassium 5,6-dibutylnaphthalene-2-sulfonate
CID 101323916
1,2-di(pentadecyl)naphthalene;sulfuric acid
CID 172768972

Frequently Asked Questions

What is the IUPAC name of 5,6-di(pentadecyl)naphthalene-2-sulfonic acid?
The IUPAC name of 5,6-di(pentadecyl)naphthalene-2-sulfonic acid (CID 101319747) is 5,6-di(pentadecyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 5,6-di(pentadecyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 5,6-di(pentadecyl)naphthalene-2-sulfonic acid is CCCCCCCCCCCCCCCc1ccc2cc(S(=O)(=O)O)ccc2c1CCCCCCCCCCCCCCC.
What is the InChIKey of 5,6-di(pentadecyl)naphthalene-2-sulfonic acid?
The InChIKey is NHSGBKSOTCNTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H68O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36-31-32-37-35-38(44(41,42)43)33-34-40(37)39(36)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-35H,3-30H2,1-2H3,(H,41,42,43).
What are the key properties of 5,6-di(pentadecyl)naphthalene-2-sulfonic acid?
5,6-di(pentadecyl)naphthalene-2-sulfonic acid has a molecular weight of 629.05 g/mol, XLogP of 13.35, 29 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-di(pentadecyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 101319747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).