[4-(2-methylprop-2-enoyloxy)phenyl]-naphthalen-2-yl-phenylsulfanium

C26H21O2S+ — CID 59850763

IUPAC[4-(2-methylprop-2-enoyloxy)phenyl]-naphthalen-2-yl-phenylsulfanium
SMILESC=C(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C26H21O2S/c1-19(2)26(27)28-22-13-16-24(17-14-22)29(23-10-4-3-5-11-23)25-15-12-20-8-6-7-9-21(20)18-25/h3-18H,1H2,2H3/q+1
InChIKeyLRUSHDKHHSFZEU-UHFFFAOYSA-N
MW397.52 g/mol
LogP6.42
Rot. Bonds5

About [4-(2-methylprop-2-enoyloxy)phenyl]-naphthalen-2-yl-phenylsulfanium

[4-(2-methylprop-2-enoyloxy)phenyl]-naphthalen-2-yl-phenylsulfanium (PubChem CID 59850763) has the molecular formula C26H21O2S+ and a molecular weight of 397.52 g/mol. Its IUPAC name is [4-(2-methylprop-2-enoyloxy)phenyl]-naphthalen-2-yl-phenylsulfanium.

Molecular Properties

Compound Name[4-(2-methylprop-2-enoyloxy)phenyl]-naphthalen-2-yl-phenylsulfanium
PubChem CID59850763
Molecular FormulaC26H21O2S+
Molecular Weight397.52 g/mol
Exact Mass397.13
IUPAC Name[4-(2-methylprop-2-enoyloxy)phenyl]-naphthalen-2-yl-phenylsulfanium
SMILESC=C(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C26H21O2S/c1-19(2)26(27)28-22-13-16-24(17-14-22)29(23-10-4-3-5-11-23)25-15-12-20-8-6-7-9-21(20)18-25/h3-18H,1H2,2H3/q+1
InChIKeyLRUSHDKHHSFZEU-UHFFFAOYSA-N
XLogP6.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-Methoxyphenyl)(naphthalen-2-yl)sulfane
CID 14813922
[4-[4-[(Z)-3-phenylprop-2-enoyl]oxyphenyl]sulfanylphenyl] (Z)-3-phenylprop-2-enoate
CID 1715688
4-(4-Fluorophenyl)-7-(3-fluoro-5-phenylphenyl)sulfanylchromen-2-one
CID 23370162
Methyl 2-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]sulfanylacetate
CID 59093115
1,1'-Biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate;sulfane
CID 70189058
(6-Methylsulfanylnaphthalen-2-yl) 2-fluoro-2-methylbutanoate
CID 130344485
1,1'-Biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate
CID 138505603
[4-[Diphenyl(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]naphthalen-1-yl] 2-methylprop-2-enoate
CID 140113524
[4-[(E)-3-[4-[4-(2-fluoroprop-2-enoylsulfanyl)-2-methylphenyl]phenyl]prop-2-enoyl]sulfanylphenyl] 2-methylprop-2-enoate
CID 155241502
[1-(Benzenesulfonyl)-4,6-difluoronaphthalen-2-yl]-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium
CID 166590251
[1-(Benzenesulfonyl)-4,6-difluoronaphthalen-2-yl]-[4-(2-methylprop-2-enoyloxy)phenyl]-phenylsulfanium
CID 166590274
[5-(2-Phenylpropan-2-yloxy)-6-(trifluoromethylsulfanyl)naphthalen-1-yl] 2-methylprop-2-enoate
CID 170539181

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylprop-2-enoyloxy)phenyl]-naphthalen-2-yl-phenylsulfanium?
The IUPAC name of [4-(2-methylprop-2-enoyloxy)phenyl]-naphthalen-2-yl-phenylsulfanium (CID 59850763) is [4-(2-methylprop-2-enoyloxy)phenyl]-naphthalen-2-yl-phenylsulfanium.
What is the SMILES notation for [4-(2-methylprop-2-enoyloxy)phenyl]-naphthalen-2-yl-phenylsulfanium?
The canonical SMILES for [4-(2-methylprop-2-enoyloxy)phenyl]-naphthalen-2-yl-phenylsulfanium is C=C(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc3ccccc3c2)cc1.
What is the InChIKey of [4-(2-methylprop-2-enoyloxy)phenyl]-naphthalen-2-yl-phenylsulfanium?
The InChIKey is LRUSHDKHHSFZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21O2S/c1-19(2)26(27)28-22-13-16-24(17-14-22)29(23-10-4-3-5-11-23)25-15-12-20-8-6-7-9-21(20)18-25/h3-18H,1H2,2H3/q+1.
What are the key properties of [4-(2-methylprop-2-enoyloxy)phenyl]-naphthalen-2-yl-phenylsulfanium?
[4-(2-methylprop-2-enoyloxy)phenyl]-naphthalen-2-yl-phenylsulfanium has a molecular weight of 397.52 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylprop-2-enoyloxy)phenyl]-naphthalen-2-yl-phenylsulfanium is sourced from PubChem (CID 59850763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).