1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) tert-butyl carbonate;2-[4-(3,7-ditert-butylphenoxathiin-10-ium-10-yl)phenyl]ethanol

C118H149F12O26S6- — CID 160573016

IUPAC1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) tert-butyl carbonate;2-[4-(3,7-ditert-butylphenoxathiin-10-ium-10-yl)phenyl]ethanol
SMILESCC(C)(C)c1ccc2c(c1)Oc1cc(C(C)(C)C)ccc1[S+]2c1ccc(CCO)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)OC(C)(C)C)cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OS(=O)(=O)CCOC(=O)c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C28H33O2S.C22H22F6O11S3.C20H32O2.C15H22O3.C13H14F6O6S2.2C10H14O/c1-27(2,3)20-9-13-25-23(17-20)30-24-18-21(28(4,5)6)10-14-26(24)31(25)22-11-7-19(8-12-22)15-16-29;1-3-14(2)15-4-8-17(9-5-15)38-40(30,31)13-12-37-19(29)16-6-10-18(11-7-16)39-42(35,36)22(27,28)20(23,24)21(25,26)41(32,33)34;1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;1-6-11(2)12-7-9-13(10-8-12)17-14(16)18-15(3,4)5;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;2*1-3-8(2)9-4-6-10(11)7-5-9/h7-14,17-18,29H,15-16H2,1-6H3;4-11,14H,3,12-13H2,1-2H3,(H,32,33,34);10-13,16-18H,4-9,14-15H2,1-3H3;7-11H,6H2,1-5H3;4-8H,3H2,1-2H3,(H,20,21,22);2*4-8,11H,3H2,1-2H3/q+1;;;;;;/p-2
InChIKeyRAUDOPCANVTHAK-UHFFFAOYSA-L
MW2403.84 g/mol
LogP30.37
Rot. Bonds40

About 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) tert-butyl carbonate;2-[4-(3,7-ditert-butylphenoxathiin-10-ium-10-yl)phenyl]ethanol

1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) tert-butyl carbonate;2-[4-(3,7-ditert-butylphenoxathiin-10-ium-10-yl)phenyl]ethanol (PubChem CID 160573016) has the molecular formula C118H149F12O26S6- and a molecular weight of 2403.84 g/mol. Its IUPAC name is 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) tert-butyl carbonate;2-[4-(3,7-ditert-butylphenoxathiin-10-ium-10-yl)phenyl]ethanol.

Molecular Properties

Compound Name1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) tert-butyl carbonate;2-[4-(3,7-ditert-butylphenoxathiin-10-ium-10-yl)phenyl]ethanol
PubChem CID160573016
Molecular FormulaC118H149F12O26S6-
Molecular Weight2403.84 g/mol
Exact Mass2401.85
IUPAC Name1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) tert-butyl carbonate;2-[4-(3,7-ditert-butylphenoxathiin-10-ium-10-yl)phenyl]ethanol
SMILESCC(C)(C)c1ccc2c(c1)Oc1cc(C(C)(C)C)ccc1[S+]2c1ccc(CCO)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)OC(C)(C)C)cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OS(=O)(=O)CCOC(=O)c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C28H33O2S.C22H22F6O11S3.C20H32O2.C15H22O3.C13H14F6O6S2.2C10H14O/c1-27(2,3)20-9-13-25-23(17-20)30-24-18-21(28(4,5)6)10-14-26(24)31(25)22-11-7-19(8-12-22)15-16-29;1-3-14(2)15-4-8-17(9-5-15)38-40(30,31)13-12-37-19(29)16-6-10-18(11-7-16)39-42(35,36)22(27,28)20(23,24)21(25,26)41(32,33)34;1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;1-6-11(2)12-7-9-13(10-8-12)17-14(16)18-15(3,4)5;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;2*1-3-8(2)9-4-6-10(11)7-5-9/h7-14,17-18,29H,15-16H2,1-6H3;4-11,14H,3,12-13H2,1-2H3,(H,32,33,34);10-13,16-18H,4-9,14-15H2,1-3H3;7-11H,6H2,1-5H3;4-8H,3H2,1-2H3,(H,20,21,22);2*4-8,11H,3H2,1-2H3/q+1;;;;;;/p-2
InChIKeyRAUDOPCANVTHAK-UHFFFAOYSA-L
XLogP30.37
TPSA394.72 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds40
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002403.84
LogP ≤ 530.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) tert-butyl carbonate;2-[4-(3,7-ditert-butylphenoxathiin-10-ium-10-yl)phenyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) tert-butyl carbonate;2-[4-(3,7-ditert-butylphenoxathiin-10-ium-10-yl)phenyl]ethanol?
The IUPAC name of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) tert-butyl carbonate;2-[4-(3,7-ditert-butylphenoxathiin-10-ium-10-yl)phenyl]ethanol (CID 160573016) is 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) tert-butyl carbonate;2-[4-(3,7-ditert-butylphenoxathiin-10-ium-10-yl)phenyl]ethanol.
What is the SMILES notation for 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) tert-butyl carbonate;2-[4-(3,7-ditert-butylphenoxathiin-10-ium-10-yl)phenyl]ethanol?
The canonical SMILES for 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) tert-butyl carbonate;2-[4-(3,7-ditert-butylphenoxathiin-10-ium-10-yl)phenyl]ethanol is CC(C)(C)c1ccc2c(c1)Oc1cc(C(C)(C)C)ccc1[S+]2c1ccc(CCO)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)OC(C)(C)C)cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OS(=O)(=O)CCOC(=O)c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) tert-butyl carbonate;2-[4-(3,7-ditert-butylphenoxathiin-10-ium-10-yl)phenyl]ethanol?
The InChIKey is RAUDOPCANVTHAK-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H33O2S.C22H22F6O11S3.C20H32O2.C15H22O3.C13H14F6O6S2.2C10H14O/c1-27(2,3)20-9-13-25-23(17-20)30-24-18-21(28(4,5)6)10-14-26(24)31(25)22-11-7-19(8-12-22)15-16-29;1-3-14(2)15-4-8-17(9-5-15)38-40(30,31)13-12-37-19(29)16-6-10-18(11-7-16)39-42(35,36)22(27,28)20(23,24)21(25,26)41(32,33)34;1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;1-6-11(2)12-7-9-13(10-8-12)17-14(16)18-15(3,4)5;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;2*1-3-8(2)9-4-6-10(11)7-5-9/h7-14,17-18,29H,15-16H2,1-6H3;4-11,14H,3,12-13H2,1-2H3,(H,32,33,34);10-13,16-18H,4-9,14-15H2,1-3H3;7-11H,6H2,1-5H3;4-8H,3H2,1-2H3,(H,20,21,22);2*4-8,11H,3H2,1-2H3/q+1;;;;;;/p-2.
What are the key properties of 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) tert-butyl carbonate;2-[4-(3,7-ditert-butylphenoxathiin-10-ium-10-yl)phenyl]ethanol?
1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) tert-butyl carbonate;2-[4-(3,7-ditert-butylphenoxathiin-10-ium-10-yl)phenyl]ethanol has a molecular weight of 2403.84 g/mol, XLogP of 30.37, 40 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;bis(4-butan-2-ylphenol);3-[4-[2-(4-butan-2-ylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) tert-butyl carbonate;2-[4-(3,7-ditert-butylphenoxathiin-10-ium-10-yl)phenyl]ethanol is sourced from PubChem (CID 160573016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).