4,7-dipentylnaphthalene-2-sulfonic acid

C20H28O3S — CID 101323953

IUPAC4,7-dipentylnaphthalene-2-sulfonic acid
SMILESCCCCCc1ccc2c(CCCCC)cc(S(=O)(=O)O)cc2c1
InChIInChI=1S/C20H28O3S/c1-3-5-7-9-16-11-12-20-17(10-8-6-4-2)14-19(24(21,22)23)15-18(20)13-16/h11-15H,3-10H2,1-2H3,(H,21,22,23)
InChIKeyBJFZRSAHGRNNTM-UHFFFAOYSA-N
MW348.51 g/mol
LogP5.55
Rot. Bonds9

About 4,7-dipentylnaphthalene-2-sulfonic acid

4,7-dipentylnaphthalene-2-sulfonic acid (PubChem CID 101323953) has the molecular formula C20H28O3S and a molecular weight of 348.51 g/mol. Its IUPAC name is 4,7-dipentylnaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4,7-dipentylnaphthalene-2-sulfonic acid
PubChem CID101323953
Molecular FormulaC20H28O3S
Molecular Weight348.51 g/mol
Exact Mass348.18
IUPAC Name4,7-dipentylnaphthalene-2-sulfonic acid
SMILESCCCCCc1ccc2c(CCCCC)cc(S(=O)(=O)O)cc2c1
InChIInChI=1S/C20H28O3S/c1-3-5-7-9-16-11-12-20-17(10-8-6-4-2)14-19(24(21,22)23)15-18(20)13-16/h11-15H,3-10H2,1-2H3,(H,21,22,23)
InChIKeyBJFZRSAHGRNNTM-UHFFFAOYSA-N
XLogP5.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.51
LogP ≤ 55.55
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

4,6-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319657
potassium 4,7-diheptylnaphthalene-2-sulfonate
CID 101324002
6-tridecylnaphthalene-2-sulfonic acid
CID 101315100
6,8-dipentylnaphthalene-2-sulfonic acid
CID 101323965
sodium 5,7-dipentylnaphthalene-2-sulfonate
CID 101325010
calcium bis(4,6-dipentylnaphthalene-2-sulfonate)
CID 101325300
5-hexylnaphthalene-2-sulfonic acid
CID 101315022
sodium;2,6-didodecylnaphthalene-1-sulfonic acid;hydride
CID 173287771
6-pentylnaphthalene-1-sulfonic acid
CID 101315005
barium(2+);bis(4,6-dioctadecylnaphthalene-2-sulfonate)
CID 101319866
sodium 4,6-dihexylnaphthalene-2-sulfonate
CID 101325027
2,7-di(heptadecyl)naphthalene-1-sulfonic acid
CID 101319308

Frequently Asked Questions

What is the IUPAC name of 4,7-dipentylnaphthalene-2-sulfonic acid?
The IUPAC name of 4,7-dipentylnaphthalene-2-sulfonic acid (CID 101323953) is 4,7-dipentylnaphthalene-2-sulfonic acid.
What is the SMILES notation for 4,7-dipentylnaphthalene-2-sulfonic acid?
The canonical SMILES for 4,7-dipentylnaphthalene-2-sulfonic acid is CCCCCc1ccc2c(CCCCC)cc(S(=O)(=O)O)cc2c1.
What is the InChIKey of 4,7-dipentylnaphthalene-2-sulfonic acid?
The InChIKey is BJFZRSAHGRNNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3S/c1-3-5-7-9-16-11-12-20-17(10-8-6-4-2)14-19(24(21,22)23)15-18(20)13-16/h11-15H,3-10H2,1-2H3,(H,21,22,23).
What are the key properties of 4,7-dipentylnaphthalene-2-sulfonic acid?
4,7-dipentylnaphthalene-2-sulfonic acid has a molecular weight of 348.51 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dipentylnaphthalene-2-sulfonic acid is sourced from PubChem (CID 101323953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).