6-pentylnaphthalene-1-sulfonic acid

C15H18O3S — CID 101315005

IUPAC6-pentylnaphthalene-1-sulfonic acid
SMILESCCCCCc1ccc2c(S(=O)(=O)O)cccc2c1
InChIInChI=1S/C15H18O3S/c1-2-3-4-6-12-9-10-14-13(11-12)7-5-8-15(14)19(16,17)18/h5,7-11H,2-4,6H2,1H3,(H,16,17,18)
InChIKeyCGDOYVQFBRJFMP-UHFFFAOYSA-N
MW278.37 g/mol
LogP3.82
Rot. Bonds5

About 6-pentylnaphthalene-1-sulfonic acid

6-pentylnaphthalene-1-sulfonic acid (PubChem CID 101315005) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is 6-pentylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name6-pentylnaphthalene-1-sulfonic acid
PubChem CID101315005
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Name6-pentylnaphthalene-1-sulfonic acid
SMILESCCCCCc1ccc2c(S(=O)(=O)O)cccc2c1
InChIInChI=1S/C15H18O3S/c1-2-3-4-6-12-9-10-14-13(11-12)7-5-8-15(14)19(16,17)18/h5,7-11H,2-4,6H2,1H3,(H,16,17,18)
InChIKeyCGDOYVQFBRJFMP-UHFFFAOYSA-N
XLogP3.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.82
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-dodecylbenzenesulfonic acid;naphthalene-1-sulfonic acid
CID 157153777
6-pentylnaphthalen-1-ol
CID 69480806
3,7-di(tetradecyl)naphthalene-1-sulfonic acid
CID 101319195
6,7-di(tridecyl)naphthalene-1-sulfonic acid
CID 101319172
3,6-dipropylnaphthalene-1-sulfonic acid
CID 101322452
3-hydroxy-2-(3-octylphenoxy)benzenesulfonic acid
CID 101293849
3,8-didodecylnaphthalene-2-sulfonic acid
CID 101319611
6-hexyl-N-methylnaphthalen-1-amine
CID 174703881
3,6-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319649
sodium 7-tetradecylnaphthalene-1-sulfonate
CID 101317075
4,7-dipentylnaphthalene-2-sulfonic acid
CID 101323953
3,7-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319819

Frequently Asked Questions

What is the IUPAC name of 6-pentylnaphthalene-1-sulfonic acid?
The IUPAC name of 6-pentylnaphthalene-1-sulfonic acid (CID 101315005) is 6-pentylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 6-pentylnaphthalene-1-sulfonic acid?
The canonical SMILES for 6-pentylnaphthalene-1-sulfonic acid is CCCCCc1ccc2c(S(=O)(=O)O)cccc2c1.
What is the InChIKey of 6-pentylnaphthalene-1-sulfonic acid?
The InChIKey is CGDOYVQFBRJFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3S/c1-2-3-4-6-12-9-10-14-13(11-12)7-5-8-15(14)19(16,17)18/h5,7-11H,2-4,6H2,1H3,(H,16,17,18).
What are the key properties of 6-pentylnaphthalene-1-sulfonic acid?
6-pentylnaphthalene-1-sulfonic acid has a molecular weight of 278.37 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 101315005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).