bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;bis(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tris(triphenylsulfanium);iodide

C95H103F6IN6O15S3+2 — CID 161477438

IUPACbis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;bis(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tris(triphenylsulfanium);iodide
SMILESCC(F)(F)C(=O)O.CC(F)(F)C(=O)n1ccnc1.CC1(C)OCC(C(O)C2COC(C)(C)O2)O1.CC1(C)OCC(C(OC(=O)C(C)(F)F)C2COC(C)(C)O2)O1.O=C(n1ccnc1)n1ccnc1.[I-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C18H15S.C14H22F2O6.C11H20O5.C7H6N4O.C6H6F2N2O.C3H4F2O2.HI/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(2)18-6-8(21-12)10(20-11(17)14(5,15)16)9-7-19-13(3,4)22-9;1-10(2)13-5-7(15-10)9(12)8-6-14-11(3,4)16-8;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-6(7,8)5(11)10-3-2-9-4-10;1-3(4,5)2(6)7;/h3*1-15H;8-10H,6-7H2,1-5H3;7-9,12H,5-6H2,1-4H3;1-6H;2-4H,1H3;1H3,(H,6,7);1H/q3*+1;;;;;;/p-1
InChIKeyONHIDGSEZATDAQ-UHFFFAOYSA-M
MW1905.99 g/mol
LogP16.36
Rot. Bonds17

About bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;bis(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tris(triphenylsulfanium);iodide

bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;bis(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tris(triphenylsulfanium);iodide (PubChem CID 161477438) has the molecular formula C95H103F6IN6O15S3+2 and a molecular weight of 1905.99 g/mol. Its IUPAC name is bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;bis(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tris(triphenylsulfanium);iodide.

Molecular Properties

Compound Namebis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;bis(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tris(triphenylsulfanium);iodide
PubChem CID161477438
Molecular FormulaC95H103F6IN6O15S3+2
Molecular Weight1905.99 g/mol
Exact Mass1904.56
IUPAC Namebis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;bis(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tris(triphenylsulfanium);iodide
SMILESCC(F)(F)C(=O)O.CC(F)(F)C(=O)n1ccnc1.CC1(C)OCC(C(O)C2COC(C)(C)O2)O1.CC1(C)OCC(C(OC(=O)C(C)(F)F)C2COC(C)(C)O2)O1.O=C(n1ccnc1)n1ccnc1.[I-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C18H15S.C14H22F2O6.C11H20O5.C7H6N4O.C6H6F2N2O.C3H4F2O2.HI/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(2)18-6-8(21-12)10(20-11(17)14(5,15)16)9-7-19-13(3,4)22-9;1-10(2)13-5-7(15-10)9(12)8-6-14-11(3,4)16-8;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-6(7,8)5(11)10-3-2-9-4-10;1-3(4,5)2(6)7;/h3*1-15H;8-10H,6-7H2,1-5H3;7-9,12H,5-6H2,1-4H3;1-6H;2-4H,1H3;1H3,(H,6,7);1H/q3*+1;;;;;;/p-1
InChIKeyONHIDGSEZATDAQ-UHFFFAOYSA-M
XLogP16.36
TPSA245.27 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001905.99
LogP ≤ 516.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

2,2-Difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;diiodo(iodoiodanuidyl)-lambda3-iodane;5-(1-ethoxyethoxymethyl)adamantan-2-ol;[5-(1-ethoxyethoxymethyl)-2-adamantyl] 2,2-difluoropropanoate;tris(triphenylsulfanium)
CID 157165803
Bis[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)butanedioate;bis[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-hydroxybutanedioate;2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanol;tris(triphenylsulfanium);iodide
CID 157537527
CID 157711063
CID 157711063
2,2-Difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;methane;bis(triphenylsulfanium)
CID 158044954
2,2-Difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[4-(ethenoxymethyl)cyclohexyl]methanol;[4-(ethenoxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate;tris(triphenylsulfanium);iodide
CID 158176841
Tetrakis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 2,2-difluoropropanoate
CID 158402487
CID 158539344
CID 158539344
2,2-Difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium)
CID 158590760
Tert-butyl 2-[6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);iodide
CID 159186462
2,2-Difluoro-1-imidazol-1-ylpropan-1-one;2,3-dihydroxypropyl 2,2-difluoropropanoate;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;bis(triphenylsulfanium)
CID 160024272
CID 160205967
CID 160205967
Bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;methane;triiodo-lambda3-iodane;tetrakis(triphenylsulfanium)
CID 160880660

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;bis(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tris(triphenylsulfanium);iodide?
The IUPAC name of bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;bis(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tris(triphenylsulfanium);iodide (CID 161477438) is bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;bis(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tris(triphenylsulfanium);iodide.
What is the SMILES notation for bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;bis(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tris(triphenylsulfanium);iodide?
The canonical SMILES for bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;bis(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tris(triphenylsulfanium);iodide is CC(F)(F)C(=O)O.CC(F)(F)C(=O)n1ccnc1.CC1(C)OCC(C(O)C2COC(C)(C)O2)O1.CC1(C)OCC(C(OC(=O)C(C)(F)F)C2COC(C)(C)O2)O1.O=C(n1ccnc1)n1ccnc1.[I-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;bis(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tris(triphenylsulfanium);iodide?
The InChIKey is ONHIDGSEZATDAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/3C18H15S.C14H22F2O6.C11H20O5.C7H6N4O.C6H6F2N2O.C3H4F2O2.HI/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(2)18-6-8(21-12)10(20-11(17)14(5,15)16)9-7-19-13(3,4)22-9;1-10(2)13-5-7(15-10)9(12)8-6-14-11(3,4)16-8;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-6(7,8)5(11)10-3-2-9-4-10;1-3(4,5)2(6)7;/h3*1-15H;8-10H,6-7H2,1-5H3;7-9,12H,5-6H2,1-4H3;1-6H;2-4H,1H3;1H3,(H,6,7);1H/q3*+1;;;;;;/p-1.
What are the key properties of bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;bis(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tris(triphenylsulfanium);iodide?
bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;bis(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tris(triphenylsulfanium);iodide has a molecular weight of 1905.99 g/mol, XLogP of 16.36, 17 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;bis(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tris(triphenylsulfanium);iodide is sourced from PubChem (CID 161477438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).