2-[(E)-pentadec-1-enyl]sulfinylnaphthalene-1,4-diol

C25H36O3S — CID 91900106

IUPAC2-[(E)-pentadec-1-enyl]sulfinylnaphthalene-1,4-diol
SMILESCCCCCCCCCCCCC/C=C/S(=O)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C25H36O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-29(28)24-20-23(26)21-17-14-15-18-22(21)25(24)27/h14-20,26-27H,2-13H2,1H3/b19-16+
InChIKeyGFNRNOPTPAQMAB-KNTRCKAVSA-N
MW416.63 g/mol
LogP7.57
Rot. Bonds14

About 2-[(E)-pentadec-1-enyl]sulfinylnaphthalene-1,4-diol

2-[(E)-pentadec-1-enyl]sulfinylnaphthalene-1,4-diol (PubChem CID 91900106) has the molecular formula C25H36O3S and a molecular weight of 416.63 g/mol. Its IUPAC name is 2-[(E)-pentadec-1-enyl]sulfinylnaphthalene-1,4-diol.

Molecular Properties

Compound Name2-[(E)-pentadec-1-enyl]sulfinylnaphthalene-1,4-diol
PubChem CID91900106
Molecular FormulaC25H36O3S
Molecular Weight416.63 g/mol
Exact Mass416.24
IUPAC Name2-[(E)-pentadec-1-enyl]sulfinylnaphthalene-1,4-diol
SMILESCCCCCCCCCCCCC/C=C/S(=O)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C25H36O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-29(28)24-20-23(26)21-17-14-15-18-22(21)25(24)27/h14-20,26-27H,2-13H2,1H3/b19-16+
InChIKeyGFNRNOPTPAQMAB-KNTRCKAVSA-N
XLogP7.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.63
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,8-dimethoxy-2-[(E)-octadec-1-enyl]sulfinylnaphthalene-1,4-diol
CID 91900119
non-1-enylsulfinylbenzene
CID 71319651
2-[(E)-hex-1-enyl]sulfinyl-5,8-dimethoxynaphthalene-1,4-diol
CID 91900127
[(Z)-hex-1-enyl]sulfinylbenzene
CID 11275798
2-heptadeca-1,8-dienyl-3-methylnaphthalene-1,4-diol
CID 91097047
1,4-dihydroxy-N-octylnaphthalene-2-carboxamide
CID 139806223
(E)-1-(2-hydroxyphenyl)dodec-2-en-1-one
CID 14840067
1-methylsulfinyloctadec-1-ene
CID 54362991
3-dec-1-enylbenzene-1,2-diol
CID 139606028
3-hexylsulfinylnaphthalen-1-ol
CID 91900118
(Z)-1-(2-hydroxyphenyl)octadec-9-en-1-one
CID 174651259
(E)-1-(1H-indol-3-yl)non-2-en-1-one
CID 22400476

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-pentadec-1-enyl]sulfinylnaphthalene-1,4-diol?
The IUPAC name of 2-[(E)-pentadec-1-enyl]sulfinylnaphthalene-1,4-diol (CID 91900106) is 2-[(E)-pentadec-1-enyl]sulfinylnaphthalene-1,4-diol.
What is the SMILES notation for 2-[(E)-pentadec-1-enyl]sulfinylnaphthalene-1,4-diol?
The canonical SMILES for 2-[(E)-pentadec-1-enyl]sulfinylnaphthalene-1,4-diol is CCCCCCCCCCCCC/C=C/S(=O)c1cc(O)c2ccccc2c1O.
What is the InChIKey of 2-[(E)-pentadec-1-enyl]sulfinylnaphthalene-1,4-diol?
The InChIKey is GFNRNOPTPAQMAB-KNTRCKAVSA-N. The full InChI is InChI=1S/C25H36O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-29(28)24-20-23(26)21-17-14-15-18-22(21)25(24)27/h14-20,26-27H,2-13H2,1H3/b19-16+.
What are the key properties of 2-[(E)-pentadec-1-enyl]sulfinylnaphthalene-1,4-diol?
2-[(E)-pentadec-1-enyl]sulfinylnaphthalene-1,4-diol has a molecular weight of 416.63 g/mol, XLogP of 7.57, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-pentadec-1-enyl]sulfinylnaphthalene-1,4-diol is sourced from PubChem (CID 91900106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).