naphthalen-2-yl-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium

C25H19O2S+ — CID 59850752

IUPACnaphthalen-2-yl-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium
SMILESC=CC(=O)Oc1ccc([S+](c2ccccc2)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C25H19O2S/c1-2-25(26)27-21-13-16-23(17-14-21)28(22-10-4-3-5-11-22)24-15-12-19-8-6-7-9-20(19)18-24/h2-18H,1H2/q+1
InChIKeyNVAQECSSVGJKDD-UHFFFAOYSA-N
MW383.49 g/mol
LogP6.03
Rot. Bonds5

About naphthalen-2-yl-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium

naphthalen-2-yl-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium (PubChem CID 59850752) has the molecular formula C25H19O2S+ and a molecular weight of 383.49 g/mol. Its IUPAC name is naphthalen-2-yl-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium.

Molecular Properties

Compound Namenaphthalen-2-yl-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium
PubChem CID59850752
Molecular FormulaC25H19O2S+
Molecular Weight383.49 g/mol
Exact Mass383.11
IUPAC Namenaphthalen-2-yl-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium
SMILESC=CC(=O)Oc1ccc([S+](c2ccccc2)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C25H19O2S/c1-2-25(26)27-21-13-16-23(17-14-21)28(22-10-4-3-5-11-22)24-15-12-19-8-6-7-9-20(19)18-24/h2-18H,1H2/q+1
InChIKeyNVAQECSSVGJKDD-UHFFFAOYSA-N
XLogP6.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 56.03
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
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(naphthalen-2-yl)sulfane
CID 162623335
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
1,1'-Biphenyl;(4-phenylsulfanylphenyl) 2,2,2-trifluoroacetate
CID 138505603
[4-[Diphenyl(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]naphthalen-1-yl] prop-2-enoate
CID 140113519
Naphthalen-2-yl-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
CID 140916028
[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

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium?
The IUPAC name of naphthalen-2-yl-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium (CID 59850752) is naphthalen-2-yl-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium.
What is the SMILES notation for naphthalen-2-yl-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium?
The canonical SMILES for naphthalen-2-yl-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium is C=CC(=O)Oc1ccc([S+](c2ccccc2)c2ccc3ccccc3c2)cc1.
What is the InChIKey of naphthalen-2-yl-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium?
The InChIKey is NVAQECSSVGJKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19O2S/c1-2-25(26)27-21-13-16-23(17-14-21)28(22-10-4-3-5-11-22)24-15-12-19-8-6-7-9-20(19)18-24/h2-18H,1H2/q+1.
What are the key properties of naphthalen-2-yl-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium?
naphthalen-2-yl-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium has a molecular weight of 383.49 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium is sourced from PubChem (CID 59850752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).