(4-hydroxynaphthalen-1-yl)-dioctylsulfanium

C26H41OS+ — CID 59999972

IUPAC(4-hydroxynaphthalen-1-yl)-dioctylsulfanium
SMILESCCCCCCCC[S+](CCCCCCCC)c1ccc(O)c2ccccc12
InChIInChI=1S/C26H40OS/c1-3-5-7-9-11-15-21-28(22-16-12-10-8-6-4-2)26-20-19-25(27)23-17-13-14-18-24(23)26/h13-14,17-20H,3-12,15-16,21-22H2,1-2H3/p+1
InChIKeyZVCKQRFYKAUCFL-UHFFFAOYSA-O
MW401.68 g/mol
LogP8.24
Rot. Bonds15

About (4-hydroxynaphthalen-1-yl)-dioctylsulfanium

(4-hydroxynaphthalen-1-yl)-dioctylsulfanium (PubChem CID 59999972) has the molecular formula C26H41OS+ and a molecular weight of 401.68 g/mol. Its IUPAC name is (4-hydroxynaphthalen-1-yl)-dioctylsulfanium.

Molecular Properties

Compound Name(4-hydroxynaphthalen-1-yl)-dioctylsulfanium
PubChem CID59999972
Molecular FormulaC26H41OS+
Molecular Weight401.68 g/mol
Exact Mass401.29
IUPAC Name(4-hydroxynaphthalen-1-yl)-dioctylsulfanium
SMILESCCCCCCCC[S+](CCCCCCCC)c1ccc(O)c2ccccc12
InChIInChI=1S/C26H40OS/c1-3-5-7-9-11-15-21-28(22-16-12-10-8-6-4-2)26-20-19-25(27)23-17-13-14-18-24(23)26/h13-14,17-20H,3-12,15-16,21-22H2,1-2H3/p+1
InChIKeyZVCKQRFYKAUCFL-UHFFFAOYSA-O
XLogP8.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.68
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-N-pentylnaphthalene-1-carboxamide
CID 139771877
hexyl 4-hydroxynaphthalene-1-sulfonate
CID 23325951
5-(dodecylamino)naphthalen-1-ol
CID 11438841
heptane;phenanthrene
CID 157482146
dodecane;phenol
CID 157210063
bis(4-fluorophenyl)-(4-hydroxynaphthalen-1-yl)sulfanium
CID 145450937
5-pentoxynaphthalen-1-ol
CID 67823980
2-methylpropane;naphthalene-1,4-diol
CID 144756444
ethane;naphthalene-1,5-diol;propane
CID 161367010
3,4-dihexoxynaphthalen-1-ol
CID 19873008
butane;naphthalen-1-ol
CID 142905950
(2,6-dihydroxyphenyl) octadecanoate
CID 67788955

Frequently Asked Questions

What is the IUPAC name of (4-hydroxynaphthalen-1-yl)-dioctylsulfanium?
The IUPAC name of (4-hydroxynaphthalen-1-yl)-dioctylsulfanium (CID 59999972) is (4-hydroxynaphthalen-1-yl)-dioctylsulfanium.
What is the SMILES notation for (4-hydroxynaphthalen-1-yl)-dioctylsulfanium?
The canonical SMILES for (4-hydroxynaphthalen-1-yl)-dioctylsulfanium is CCCCCCCC[S+](CCCCCCCC)c1ccc(O)c2ccccc12.
What is the InChIKey of (4-hydroxynaphthalen-1-yl)-dioctylsulfanium?
The InChIKey is ZVCKQRFYKAUCFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H40OS/c1-3-5-7-9-11-15-21-28(22-16-12-10-8-6-4-2)26-20-19-25(27)23-17-13-14-18-24(23)26/h13-14,17-20H,3-12,15-16,21-22H2,1-2H3/p+1.
What are the key properties of (4-hydroxynaphthalen-1-yl)-dioctylsulfanium?
(4-hydroxynaphthalen-1-yl)-dioctylsulfanium has a molecular weight of 401.68 g/mol, XLogP of 8.24, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxynaphthalen-1-yl)-dioctylsulfanium is sourced from PubChem (CID 59999972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).