bis((Z)-prop-1-ene-1,2,3-tricarboxylic acid);tris(rutherfordium);2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethanol

C19H18F10O14Rf3S — CID 157157622

IUPACbis((Z)-prop-1-ene-1,2,3-tricarboxylic acid);tris(rutherfordium);2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethanol
SMILESO=C(O)/C=C(/CC(=O)O)C(=O)O.O=C(O)/C=C(/CC(=O)O)C(=O)O.OCCSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F.[Rf].[Rf].[Rf]
InChIInChI=1S/C7H6F10O2S.2C6H6O6.3Rf/c8-3(4(9,10)20-2-1-18)19-7(16,17)5(11,12)6(13,14)15;2*7-4(8)1-3(6(11)12)2-5(9)10;;;/h3,18H,1-2H2;2*1H,2H2,(H,7,8)(H,9,10)(H,11,12);;;/b;2*3-1-;;;
InChIKeySQVXUGZVQNLLNV-GLSYGUACSA-N
MW1493.39 g/mol
LogP2.52
Rot. Bonds15

About bis((Z)-prop-1-ene-1,2,3-tricarboxylic acid);tris(rutherfordium);2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethanol

bis((Z)-prop-1-ene-1,2,3-tricarboxylic acid);tris(rutherfordium);2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethanol (PubChem CID 157157622) has the molecular formula C19H18F10O14Rf3S and a molecular weight of 1493.39 g/mol. Its IUPAC name is bis((Z)-prop-1-ene-1,2,3-tricarboxylic acid);tris(rutherfordium);2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethanol.

Molecular Properties

Compound Namebis((Z)-prop-1-ene-1,2,3-tricarboxylic acid);tris(rutherfordium);2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethanol
PubChem CID157157622
Molecular FormulaC19H18F10O14Rf3S
Molecular Weight1493.39 g/mol
Exact Mass1493.39
IUPAC Namebis((Z)-prop-1-ene-1,2,3-tricarboxylic acid);tris(rutherfordium);2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethanol
SMILESO=C(O)/C=C(/CC(=O)O)C(=O)O.O=C(O)/C=C(/CC(=O)O)C(=O)O.OCCSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F.[Rf].[Rf].[Rf]
InChIInChI=1S/C7H6F10O2S.2C6H6O6.3Rf/c8-3(4(9,10)20-2-1-18)19-7(16,17)5(11,12)6(13,14)15;2*7-4(8)1-3(6(11)12)2-5(9)10;;;/h3,18H,1-2H2;2*1H,2H2,(H,7,8)(H,9,10)(H,11,12);;;/b;2*3-1-;;;
InChIKeySQVXUGZVQNLLNV-GLSYGUACSA-N
XLogP2.52
TPSA253.26 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001493.39
LogP ≤ 52.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol
CID 121432787
(E)-1,4-dioxo-1,4-bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]but-2-ene-2-sulfonate
CID 153429855
methyl-oxo-[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]phosphanium
CID 139483955
1-(2-ethylsulfanyl-1,2,2-trifluoroethoxy)-1,1,2,2,3,3,3-heptafluoropropane
CID 163198787
1,4-dioxo-1,4-bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethoxy]butane-2-sulfonate
CID 142341751
benzene-1,3,5-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid
CID 175105263
2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfonylethanol
CID 139483924
1,4-bis(sulfanyl)butane-2,3-diol;1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol;1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane
CID 157475648
1,4-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanyl]butane-2,3-diol;O-[2-oxo-4,5-bis[[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylmethyl]-1,3,2λ5-dioxaphospholan-2-yl]hydroxylamine
CID 162001095
azane;(Z)-2-(hydroxymethyl)but-2-enedioic acid
CID 173371480
pent-2-enedioic acid;prop-1-ene-1,2,3-tricarboxylic acid
CID 175202783
(Z)-3-(2-hydroxyacetyl)pent-2-enedioic acid
CID 163903255

Frequently Asked Questions

What is the IUPAC name of bis((Z)-prop-1-ene-1,2,3-tricarboxylic acid);tris(rutherfordium);2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethanol?
The IUPAC name of bis((Z)-prop-1-ene-1,2,3-tricarboxylic acid);tris(rutherfordium);2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethanol (CID 157157622) is bis((Z)-prop-1-ene-1,2,3-tricarboxylic acid);tris(rutherfordium);2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethanol.
What is the SMILES notation for bis((Z)-prop-1-ene-1,2,3-tricarboxylic acid);tris(rutherfordium);2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethanol?
The canonical SMILES for bis((Z)-prop-1-ene-1,2,3-tricarboxylic acid);tris(rutherfordium);2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethanol is O=C(O)/C=C(/CC(=O)O)C(=O)O.O=C(O)/C=C(/CC(=O)O)C(=O)O.OCCSC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F.[Rf].[Rf].[Rf].
What is the InChIKey of bis((Z)-prop-1-ene-1,2,3-tricarboxylic acid);tris(rutherfordium);2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethanol?
The InChIKey is SQVXUGZVQNLLNV-GLSYGUACSA-N. The full InChI is InChI=1S/C7H6F10O2S.2C6H6O6.3Rf/c8-3(4(9,10)20-2-1-18)19-7(16,17)5(11,12)6(13,14)15;2*7-4(8)1-3(6(11)12)2-5(9)10;;;/h3,18H,1-2H2;2*1H,2H2,(H,7,8)(H,9,10)(H,11,12);;;/b;2*3-1-;;;.
What are the key properties of bis((Z)-prop-1-ene-1,2,3-tricarboxylic acid);tris(rutherfordium);2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethanol?
bis((Z)-prop-1-ene-1,2,3-tricarboxylic acid);tris(rutherfordium);2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethanol has a molecular weight of 1493.39 g/mol, XLogP of 2.52, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-prop-1-ene-1,2,3-tricarboxylic acid);tris(rutherfordium);2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethanol is sourced from PubChem (CID 157157622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).