2-[4-(benzenesulfinyl)phenyl]-2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolane;1-[4-(benzenesulfinyl)phenyl]ethanone;benzenethiol;benzyl(trimethyl)azanium;2-[4-[[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-iodophenyl)ethanone;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;3,3,3-trifluoro-2-methylpropane-1,2-diol

C90H89F19INO18S6 — CID 162187075

IUPAC2-[4-(benzenesulfinyl)phenyl]-2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolane;1-[4-(benzenesulfinyl)phenyl]ethanone;benzenethiol;benzyl(trimethyl)azanium;2-[4-[[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-iodophenyl)ethanone;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;3,3,3-trifluoro-2-methylpropane-1,2-diol
SMILESCC(=O)c1ccc(I)cc1.CC(=O)c1ccc(S(=O)c2ccccc2)cc1.CC(O)(CO)C(F)(F)F.CC1(c2ccc(S(=O)c3ccccc3)cc2)OCC(C)(C(F)(F)F)O1.CC1(c2ccc([S+](c3ccccc3)c3ccc(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCC(C)(C(F)(F)F)O1.C[N+](C)(C)Cc1ccccc1.O=S(=O)([O-])C(F)(F)C(O)C(F)(F)F.Sc1ccccc1
InChIInChI=1S/C27H22F8O6S2.C18H17F3O3S.C14H12O2S.C10H16N.C8H7IO.C6H6S.C4H7F3O2.C3H3F5O4S/c1-23(27(33,34)35)16-39-24(2,41-23)17-8-12-20(13-9-17)42(19-6-4-3-5-7-19)21-14-10-18(11-15-21)40-22(25(28,29)30)26(31,32)43(36,37)38;1-16(18(19,20)21)12-23-17(2,24-16)13-8-10-15(11-9-13)25(22)14-6-4-3-5-7-14;1-11(15)12-7-9-14(10-8-12)17(16)13-5-3-2-4-6-13;1-11(2,3)9-10-7-5-4-6-8-10;1-6(10)7-2-4-8(9)5-3-7;7-6-4-2-1-3-5-6;1-3(9,2-8)4(5,6)7;4-2(5,6)1(9)3(7,8)13(10,11)12/h3-15,22H,16H2,1-2H3;3-11H,12H2,1-2H3;2-10H,1H3;4-8H,9H2,1-3H3;2-5H,1H3;1-5,7H;8-9H,2H2,1H3;1,9H,(H,10,11,12)/q;;;+1;;;;/p-1
InChIKeyZPUHJMCYGGARND-UHFFFAOYSA-M
MW2152.96 g/mol
LogP20.92
Rot. Bonds20

About 2-[4-(benzenesulfinyl)phenyl]-2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolane;1-[4-(benzenesulfinyl)phenyl]ethanone;benzenethiol;benzyl(trimethyl)azanium;2-[4-[[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-iodophenyl)ethanone;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;3,3,3-trifluoro-2-methylpropane-1,2-diol

2-[4-(benzenesulfinyl)phenyl]-2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolane;1-[4-(benzenesulfinyl)phenyl]ethanone;benzenethiol;benzyl(trimethyl)azanium;2-[4-[[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-iodophenyl)ethanone;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;3,3,3-trifluoro-2-methylpropane-1,2-diol (PubChem CID 162187075) has the molecular formula C90H89F19INO18S6 and a molecular weight of 2152.96 g/mol. Its IUPAC name is 2-[4-(benzenesulfinyl)phenyl]-2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolane;1-[4-(benzenesulfinyl)phenyl]ethanone;benzenethiol;benzyl(trimethyl)azanium;2-[4-[[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-iodophenyl)ethanone;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;3,3,3-trifluoro-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name2-[4-(benzenesulfinyl)phenyl]-2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolane;1-[4-(benzenesulfinyl)phenyl]ethanone;benzenethiol;benzyl(trimethyl)azanium;2-[4-[[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-iodophenyl)ethanone;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;3,3,3-trifluoro-2-methylpropane-1,2-diol
PubChem CID162187075
Molecular FormulaC90H89F19INO18S6
Molecular Weight2152.96 g/mol
Exact Mass2151.31
IUPAC Name2-[4-(benzenesulfinyl)phenyl]-2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolane;1-[4-(benzenesulfinyl)phenyl]ethanone;benzenethiol;benzyl(trimethyl)azanium;2-[4-[[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-iodophenyl)ethanone;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;3,3,3-trifluoro-2-methylpropane-1,2-diol
SMILESCC(=O)c1ccc(I)cc1.CC(=O)c1ccc(S(=O)c2ccccc2)cc1.CC(O)(CO)C(F)(F)F.CC1(c2ccc(S(=O)c3ccccc3)cc2)OCC(C)(C(F)(F)F)O1.CC1(c2ccc([S+](c3ccccc3)c3ccc(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCC(C)(C(F)(F)F)O1.C[N+](C)(C)Cc1ccccc1.O=S(=O)([O-])C(F)(F)C(O)C(F)(F)F.Sc1ccccc1
InChIInChI=1S/C27H22F8O6S2.C18H17F3O3S.C14H12O2S.C10H16N.C8H7IO.C6H6S.C4H7F3O2.C3H3F5O4S/c1-23(27(33,34)35)16-39-24(2,41-23)17-8-12-20(13-9-17)42(19-6-4-3-5-7-19)21-14-10-18(11-15-21)40-22(25(28,29)30)26(31,32)43(36,37)38;1-16(18(19,20)21)12-23-17(2,24-16)13-8-10-15(11-9-13)25(22)14-6-4-3-5-7-14;1-11(15)12-7-9-14(10-8-12)17(16)13-5-3-2-4-6-13;1-11(2,3)9-10-7-5-4-6-8-10;1-6(10)7-2-4-8(9)5-3-7;7-6-4-2-1-3-5-6;1-3(9,2-8)4(5,6)7;4-2(5,6)1(9)3(7,8)13(10,11)12/h3-15,22H,16H2,1-2H3;3-11H,12H2,1-2H3;2-10H,1H3;4-8H,9H2,1-3H3;2-5H,1H3;1-5,7H;8-9H,2H2,1H3;1,9H,(H,10,11,12)/q;;;+1;;;;/p-1
InChIKeyZPUHJMCYGGARND-UHFFFAOYSA-M
XLogP20.92
TPSA289.52 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002152.96
LogP ≤ 520.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfinyl)phenyl]-2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolane;1-[4-(benzenesulfinyl)phenyl]ethanone;benzenethiol;benzyl(trimethyl)azanium;2-[4-[[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-iodophenyl)ethanone;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;3,3,3-trifluoro-2-methylpropane-1,2-diol?
The IUPAC name of 2-[4-(benzenesulfinyl)phenyl]-2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolane;1-[4-(benzenesulfinyl)phenyl]ethanone;benzenethiol;benzyl(trimethyl)azanium;2-[4-[[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-iodophenyl)ethanone;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;3,3,3-trifluoro-2-methylpropane-1,2-diol (CID 162187075) is 2-[4-(benzenesulfinyl)phenyl]-2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolane;1-[4-(benzenesulfinyl)phenyl]ethanone;benzenethiol;benzyl(trimethyl)azanium;2-[4-[[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-iodophenyl)ethanone;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;3,3,3-trifluoro-2-methylpropane-1,2-diol.
What is the SMILES notation for 2-[4-(benzenesulfinyl)phenyl]-2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolane;1-[4-(benzenesulfinyl)phenyl]ethanone;benzenethiol;benzyl(trimethyl)azanium;2-[4-[[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-iodophenyl)ethanone;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;3,3,3-trifluoro-2-methylpropane-1,2-diol?
The canonical SMILES for 2-[4-(benzenesulfinyl)phenyl]-2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolane;1-[4-(benzenesulfinyl)phenyl]ethanone;benzenethiol;benzyl(trimethyl)azanium;2-[4-[[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-iodophenyl)ethanone;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;3,3,3-trifluoro-2-methylpropane-1,2-diol is CC(=O)c1ccc(I)cc1.CC(=O)c1ccc(S(=O)c2ccccc2)cc1.CC(O)(CO)C(F)(F)F.CC1(c2ccc(S(=O)c3ccccc3)cc2)OCC(C)(C(F)(F)F)O1.CC1(c2ccc([S+](c3ccccc3)c3ccc(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCC(C)(C(F)(F)F)O1.C[N+](C)(C)Cc1ccccc1.O=S(=O)([O-])C(F)(F)C(O)C(F)(F)F.Sc1ccccc1.
What is the InChIKey of 2-[4-(benzenesulfinyl)phenyl]-2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolane;1-[4-(benzenesulfinyl)phenyl]ethanone;benzenethiol;benzyl(trimethyl)azanium;2-[4-[[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-iodophenyl)ethanone;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;3,3,3-trifluoro-2-methylpropane-1,2-diol?
The InChIKey is ZPUHJMCYGGARND-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H22F8O6S2.C18H17F3O3S.C14H12O2S.C10H16N.C8H7IO.C6H6S.C4H7F3O2.C3H3F5O4S/c1-23(27(33,34)35)16-39-24(2,41-23)17-8-12-20(13-9-17)42(19-6-4-3-5-7-19)21-14-10-18(11-15-21)40-22(25(28,29)30)26(31,32)43(36,37)38;1-16(18(19,20)21)12-23-17(2,24-16)13-8-10-15(11-9-13)25(22)14-6-4-3-5-7-14;1-11(15)12-7-9-14(10-8-12)17(16)13-5-3-2-4-6-13;1-11(2,3)9-10-7-5-4-6-8-10;1-6(10)7-2-4-8(9)5-3-7;7-6-4-2-1-3-5-6;1-3(9,2-8)4(5,6)7;4-2(5,6)1(9)3(7,8)13(10,11)12/h3-15,22H,16H2,1-2H3;3-11H,12H2,1-2H3;2-10H,1H3;4-8H,9H2,1-3H3;2-5H,1H3;1-5,7H;8-9H,2H2,1H3;1,9H,(H,10,11,12)/q;;;+1;;;;/p-1.
What are the key properties of 2-[4-(benzenesulfinyl)phenyl]-2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolane;1-[4-(benzenesulfinyl)phenyl]ethanone;benzenethiol;benzyl(trimethyl)azanium;2-[4-[[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-iodophenyl)ethanone;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;3,3,3-trifluoro-2-methylpropane-1,2-diol?
2-[4-(benzenesulfinyl)phenyl]-2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolane;1-[4-(benzenesulfinyl)phenyl]ethanone;benzenethiol;benzyl(trimethyl)azanium;2-[4-[[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-iodophenyl)ethanone;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;3,3,3-trifluoro-2-methylpropane-1,2-diol has a molecular weight of 2152.96 g/mol, XLogP of 20.92, 20 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfinyl)phenyl]-2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolane;1-[4-(benzenesulfinyl)phenyl]ethanone;benzenethiol;benzyl(trimethyl)azanium;2-[4-[[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-iodophenyl)ethanone;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate;3,3,3-trifluoro-2-methylpropane-1,2-diol is sourced from PubChem (CID 162187075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).