1,2,6-tributyl-2H-naphthalene-1-sulfonic acid

C22H34O3S — CID 141011691

IUPAC1,2,6-tributyl-2H-naphthalene-1-sulfonic acid
SMILESCCCCc1ccc2c(c1)C=CC(CCCC)C2(CCCC)S(=O)(=O)O
InChIInChI=1S/C22H34O3S/c1-4-7-10-18-12-15-21-19(17-18)13-14-20(11-8-5-2)22(21,16-9-6-3)26(23,24)25/h12-15,17,20H,4-11,16H2,1-3H3,(H,23,24,25)
InChIKeyUULQLRNXPUTAFG-UHFFFAOYSA-N
MW378.58 g/mol
LogP6.14
Rot. Bonds10

About 1,2,6-tributyl-2H-naphthalene-1-sulfonic acid

1,2,6-tributyl-2H-naphthalene-1-sulfonic acid (PubChem CID 141011691) has the molecular formula C22H34O3S and a molecular weight of 378.58 g/mol. Its IUPAC name is 1,2,6-tributyl-2H-naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name1,2,6-tributyl-2H-naphthalene-1-sulfonic acid
PubChem CID141011691
Molecular FormulaC22H34O3S
Molecular Weight378.58 g/mol
Exact Mass378.22
IUPAC Name1,2,6-tributyl-2H-naphthalene-1-sulfonic acid
SMILESCCCCc1ccc2c(c1)C=CC(CCCC)C2(CCCC)S(=O)(=O)O
InChIInChI=1S/C22H34O3S/c1-4-7-10-18-12-15-21-19(17-18)13-14-20(11-8-5-2)22(21,16-9-6-3)26(23,24)25/h12-15,17,20H,4-11,16H2,1-3H3,(H,23,24,25)
InChIKeyUULQLRNXPUTAFG-UHFFFAOYSA-N
XLogP6.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.58
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-pentadecylbenzenesulfonic acid
CID 87359699
2-butyl-6-propylnaphthalene
CID 58232616
6-pentylnaphthalene-1-sulfonic acid
CID 101315005
2-butyl-6-propylnaphthalene;propane
CID 123540121
1,1-difluoro-6-(4-pentylphenyl)naphthalen-2-one
CID 139850097
6-tridecylnaphthalene-2-sulfonic acid
CID 101315100
1-(4-butylphenyl)-1H-indene
CID 159304523
2-(2,5-dipentylphenoxy)butane-1-sulfonic acid
CID 101315275
4-butyl-2-methylsulfonylpyridine
CID 148809868
1-dodecyl-4-(sulfosulfanylmethyl)benzene
CID 159048152
4-butyl-2-ethylsulfonylpyridine
CID 173100976
1-hexadecyl-4-(sulfosulfanylmethyl)benzene
CID 172754890

Frequently Asked Questions

What is the IUPAC name of 1,2,6-tributyl-2H-naphthalene-1-sulfonic acid?
The IUPAC name of 1,2,6-tributyl-2H-naphthalene-1-sulfonic acid (CID 141011691) is 1,2,6-tributyl-2H-naphthalene-1-sulfonic acid.
What is the SMILES notation for 1,2,6-tributyl-2H-naphthalene-1-sulfonic acid?
The canonical SMILES for 1,2,6-tributyl-2H-naphthalene-1-sulfonic acid is CCCCc1ccc2c(c1)C=CC(CCCC)C2(CCCC)S(=O)(=O)O.
What is the InChIKey of 1,2,6-tributyl-2H-naphthalene-1-sulfonic acid?
The InChIKey is UULQLRNXPUTAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3S/c1-4-7-10-18-12-15-21-19(17-18)13-14-20(11-8-5-2)22(21,16-9-6-3)26(23,24)25/h12-15,17,20H,4-11,16H2,1-3H3,(H,23,24,25).
What are the key properties of 1,2,6-tributyl-2H-naphthalene-1-sulfonic acid?
1,2,6-tributyl-2H-naphthalene-1-sulfonic acid has a molecular weight of 378.58 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,6-tributyl-2H-naphthalene-1-sulfonic acid is sourced from PubChem (CID 141011691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).