diphenyl-(4-prop-2-enoyloxynaphthalen-1-yl)sulfanium;trifluoromethanesulfonate

C26H19F3O5S2 — CID 158173264

IUPACdiphenyl-(4-prop-2-enoyloxynaphthalen-1-yl)sulfanium;trifluoromethanesulfonate
SMILESC=CC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)c2ccccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H19O2S.CHF3O3S/c1-2-25(26)27-23-17-18-24(22-16-10-9-15-21(22)23)28(19-11-5-3-6-12-19)20-13-7-4-8-14-20;2-1(3,4)8(5,6)7/h2-18H,1H2;(H,5,6,7)/q+1;/p-1
InChIKeyFXSBGKNHDUBPFB-UHFFFAOYSA-M
MW532.56 g/mol
LogP6.08
Rot. Bonds5

About diphenyl-(4-prop-2-enoyloxynaphthalen-1-yl)sulfanium;trifluoromethanesulfonate

diphenyl-(4-prop-2-enoyloxynaphthalen-1-yl)sulfanium;trifluoromethanesulfonate (PubChem CID 158173264) has the molecular formula C26H19F3O5S2 and a molecular weight of 532.56 g/mol. Its IUPAC name is diphenyl-(4-prop-2-enoyloxynaphthalen-1-yl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namediphenyl-(4-prop-2-enoyloxynaphthalen-1-yl)sulfanium;trifluoromethanesulfonate
PubChem CID158173264
Molecular FormulaC26H19F3O5S2
Molecular Weight532.56 g/mol
Exact Mass532.06
IUPAC Namediphenyl-(4-prop-2-enoyloxynaphthalen-1-yl)sulfanium;trifluoromethanesulfonate
SMILESC=CC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)c2ccccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H19O2S.CHF3O3S/c1-2-25(26)27-23-17-18-24(22-16-10-9-15-21(22)23)28(19-11-5-3-6-12-19)20-13-7-4-8-14-20;2-1(3,4)8(5,6)7/h2-18H,1H2;(H,5,6,7)/q+1;/p-1
InChIKeyFXSBGKNHDUBPFB-UHFFFAOYSA-M
XLogP6.08
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

diphenyl-(4-prop-2-enoyloxynaphthalen-1-yl)sulfanium
CID 158173265
(4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 70427728
phenanthren-1-yl(diphenyl)sulfanium;trifluoromethanesulfonate
CID 18688732
(2-fluorophenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 87583026
phenyl-[4-[4-[phenyl-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]sulfonio]phenyl]phenyl]-[4-(4-prop-2-enoyloxynaphthalene-1-carbonyl)oxyphenyl]sulfanium
CID 149385894
naphthalen-1-yl prop-2-enoate
CID 10192638
(2-hydroxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158730785
2-prop-2-enoyloxynaphthalene-1-sulfonic acid
CID 19032205
phenyl prop-2-enoate;triphenylene
CID 159225619
[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate
CID 57357637
(2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 23133224
1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate
CID 59283781

Frequently Asked Questions

What is the IUPAC name of diphenyl-(4-prop-2-enoyloxynaphthalen-1-yl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of diphenyl-(4-prop-2-enoyloxynaphthalen-1-yl)sulfanium;trifluoromethanesulfonate (CID 158173264) is diphenyl-(4-prop-2-enoyloxynaphthalen-1-yl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for diphenyl-(4-prop-2-enoyloxynaphthalen-1-yl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for diphenyl-(4-prop-2-enoyloxynaphthalen-1-yl)sulfanium;trifluoromethanesulfonate is C=CC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)c2ccccc12.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of diphenyl-(4-prop-2-enoyloxynaphthalen-1-yl)sulfanium;trifluoromethanesulfonate?
The InChIKey is FXSBGKNHDUBPFB-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H19O2S.CHF3O3S/c1-2-25(26)27-23-17-18-24(22-16-10-9-15-21(22)23)28(19-11-5-3-6-12-19)20-13-7-4-8-14-20;2-1(3,4)8(5,6)7/h2-18H,1H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of diphenyl-(4-prop-2-enoyloxynaphthalen-1-yl)sulfanium;trifluoromethanesulfonate?
diphenyl-(4-prop-2-enoyloxynaphthalen-1-yl)sulfanium;trifluoromethanesulfonate has a molecular weight of 532.56 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-(4-prop-2-enoyloxynaphthalen-1-yl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 158173264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).