3-(4-ethenylphenoxy)sulfonyl-2,2-difluoropropane-1-sulfonic acid;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium

C73H80F5O15S3+ — CID 158877272

IUPAC3-(4-ethenylphenoxy)sulfonyl-2,2-difluoropropane-1-sulfonic acid;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium
SMILESC=C(C)C(=O)OC1(CC)CCCC1.C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2.C=Cc1ccc(C(C)(O)C(F)(F)F)cc1.C=Cc1ccc(OC(C)=O)cc1.C=Cc1ccc(OS(=O)(=O)CC(F)(F)CS(=O)(=O)O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C12H14O4.C11H11F3O.C11H12F2O6S2.C11H18O2.C10H10O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-3-8-4-6-9(7-5-8)10(2,15)11(12,13)14;1-2-9-3-5-10(6-4-9)19-21(17,18)8-11(12,13)7-20(14,15)16;1-4-11(7-5-6-8-11)13-10(12)9(2)3;1-3-9-4-6-10(7-5-9)12-8(2)11/h1-15H;6-10H,1,3-4H2,2H3;3-7,15H,1H2,2H3;2-6H,1,7-8H2,(H,14,15,16);2,4-8H2,1,3H3;3-7H,1H2,2H3/q+1;;;;;
InChIKeyJCPBRHYMZXSOQV-UHFFFAOYSA-N
MW1388.62 g/mol
LogP15.58
Rot. Bonds19

About 3-(4-ethenylphenoxy)sulfonyl-2,2-difluoropropane-1-sulfonic acid;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium

3-(4-ethenylphenoxy)sulfonyl-2,2-difluoropropane-1-sulfonic acid;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium (PubChem CID 158877272) has the molecular formula C73H80F5O15S3+ and a molecular weight of 1388.62 g/mol. Its IUPAC name is 3-(4-ethenylphenoxy)sulfonyl-2,2-difluoropropane-1-sulfonic acid;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium.

Molecular Properties

Compound Name3-(4-ethenylphenoxy)sulfonyl-2,2-difluoropropane-1-sulfonic acid;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium
PubChem CID158877272
Molecular FormulaC73H80F5O15S3+
Molecular Weight1388.62 g/mol
Exact Mass1387.46
IUPAC Name3-(4-ethenylphenoxy)sulfonyl-2,2-difluoropropane-1-sulfonic acid;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium
SMILESC=C(C)C(=O)OC1(CC)CCCC1.C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2.C=Cc1ccc(C(C)(O)C(F)(F)F)cc1.C=Cc1ccc(OC(C)=O)cc1.C=Cc1ccc(OS(=O)(=O)CC(F)(F)CS(=O)(=O)O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C12H14O4.C11H11F3O.C11H12F2O6S2.C11H18O2.C10H10O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-3-8-4-6-9(7-5-8)10(2,15)11(12,13)14;1-2-9-3-5-10(6-4-9)19-21(17,18)8-11(12,13)7-20(14,15)16;1-4-11(7-5-6-8-11)13-10(12)9(2)3;1-3-9-4-6-10(7-5-9)12-8(2)11/h1-15H;6-10H,1,3-4H2,2H3;3-7,15H,1H2,2H3;2-6H,1,7-8H2,(H,14,15,16);2,4-8H2,1,3H3;3-7H,1H2,2H3/q+1;;;;;
InChIKeyJCPBRHYMZXSOQV-UHFFFAOYSA-N
XLogP15.58
TPSA223.17 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001388.62
LogP ≤ 515.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethenylphenoxy)sulfonyl-2,2-difluoropropane-1-sulfonic acid;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium?
The IUPAC name of 3-(4-ethenylphenoxy)sulfonyl-2,2-difluoropropane-1-sulfonic acid;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium (CID 158877272) is 3-(4-ethenylphenoxy)sulfonyl-2,2-difluoropropane-1-sulfonic acid;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium.
What is the SMILES notation for 3-(4-ethenylphenoxy)sulfonyl-2,2-difluoropropane-1-sulfonic acid;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium?
The canonical SMILES for 3-(4-ethenylphenoxy)sulfonyl-2,2-difluoropropane-1-sulfonic acid;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium is C=C(C)C(=O)OC1(CC)CCCC1.C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2.C=Cc1ccc(C(C)(O)C(F)(F)F)cc1.C=Cc1ccc(OC(C)=O)cc1.C=Cc1ccc(OS(=O)(=O)CC(F)(F)CS(=O)(=O)O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-(4-ethenylphenoxy)sulfonyl-2,2-difluoropropane-1-sulfonic acid;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium?
The InChIKey is JCPBRHYMZXSOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C12H14O4.C11H11F3O.C11H12F2O6S2.C11H18O2.C10H10O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-3-8-4-6-9(7-5-8)10(2,15)11(12,13)14;1-2-9-3-5-10(6-4-9)19-21(17,18)8-11(12,13)7-20(14,15)16;1-4-11(7-5-6-8-11)13-10(12)9(2)3;1-3-9-4-6-10(7-5-9)12-8(2)11/h1-15H;6-10H,1,3-4H2,2H3;3-7,15H,1H2,2H3;2-6H,1,7-8H2,(H,14,15,16);2,4-8H2,1,3H3;3-7H,1H2,2H3/q+1;;;;;.
What are the key properties of 3-(4-ethenylphenoxy)sulfonyl-2,2-difluoropropane-1-sulfonic acid;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium?
3-(4-ethenylphenoxy)sulfonyl-2,2-difluoropropane-1-sulfonic acid;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium has a molecular weight of 1388.62 g/mol, XLogP of 15.58, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethenylphenoxy)sulfonyl-2,2-difluoropropane-1-sulfonic acid;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium is sourced from PubChem (CID 158877272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).