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

C44H76O3S — CID 101319831

IUPAC5,6-di(heptadecyl)naphthalene-2-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCc1ccc2cc(S(=O)(=O)O)ccc2c1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H76O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40-35-36-41-39-42(48(45,46)47)37-38-44(41)43(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-39H,3-34H2,1-2H3,(H,45,46,47)
InChIKeyDIXOJHNAOJQQKU-UHFFFAOYSA-N
MW685.16 g/mol
LogP14.91
Rot. Bonds33

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

5,6-di(heptadecyl)naphthalene-2-sulfonic acid (PubChem CID 101319831) has the molecular formula C44H76O3S and a molecular weight of 685.16 g/mol. Its IUPAC name is 5,6-di(heptadecyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5,6-di(heptadecyl)naphthalene-2-sulfonic acid
PubChem CID101319831
Molecular FormulaC44H76O3S
Molecular Weight685.16 g/mol
Exact Mass684.55
IUPAC Name5,6-di(heptadecyl)naphthalene-2-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCc1ccc2cc(S(=O)(=O)O)ccc2c1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H76O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40-35-36-41-39-42(48(45,46)47)37-38-44(41)43(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-39H,3-34H2,1-2H3,(H,45,46,47)
InChIKeyDIXOJHNAOJQQKU-UHFFFAOYSA-N
XLogP14.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.16
LogP ≤ 514.91
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
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(heptadecyl)naphthalene-2-sulfonic acid?
The IUPAC name of 5,6-di(heptadecyl)naphthalene-2-sulfonic acid (CID 101319831) is 5,6-di(heptadecyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 5,6-di(heptadecyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 5,6-di(heptadecyl)naphthalene-2-sulfonic acid is CCCCCCCCCCCCCCCCCc1ccc2cc(S(=O)(=O)O)ccc2c1CCCCCCCCCCCCCCCCC.
What is the InChIKey of 5,6-di(heptadecyl)naphthalene-2-sulfonic acid?
The InChIKey is DIXOJHNAOJQQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H76O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40-35-36-41-39-42(48(45,46)47)37-38-44(41)43(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-39H,3-34H2,1-2H3,(H,45,46,47).
What are the key properties of 5,6-di(heptadecyl)naphthalene-2-sulfonic acid?
5,6-di(heptadecyl)naphthalene-2-sulfonic acid has a molecular weight of 685.16 g/mol, XLogP of 14.91, 33 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-di(heptadecyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 101319831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).