2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-ethoxy-5-hydroxyphenyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium

C74H97F2NO15S2 — CID 159275303

IUPAC2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-ethoxy-5-hydroxyphenyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)Oc1ccc2[nH]c(=O)oc2c1.CCOc1cc(O)cc(OC(=O)C(C)(C)CC)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H32O2.C18H15S.C14H20O4.C13H15NO4.C9H16F2O5S/c1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-14(3,4)13(16)18-12-8-10(15)7-11(9-12)17-6-2;1-4-13(2,3)11(15)17-8-5-6-9-10(7-8)18-12(16)14-9;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h12-17H,5-11H2,1-4H3;1-15H;7-9,15H,5-6H2,1-4H3;5-7H,4H2,1-3H3,(H,14,16);6H,5H2,1-4H3,(H,13,14,15)/q;+1;;;/p-1
InChIKeyKYFRCEXVYVWSMV-UHFFFAOYSA-M
MW1342.71 g/mol
LogP16.69
Rot. Bonds20

About 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-ethoxy-5-hydroxyphenyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium

2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-ethoxy-5-hydroxyphenyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 159275303) has the molecular formula C74H97F2NO15S2 and a molecular weight of 1342.71 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-ethoxy-5-hydroxyphenyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-ethoxy-5-hydroxyphenyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium
PubChem CID159275303
Molecular FormulaC74H97F2NO15S2
Molecular Weight1342.71 g/mol
Exact Mass1341.63
IUPAC Name2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-ethoxy-5-hydroxyphenyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)Oc1ccc2[nH]c(=O)oc2c1.CCOc1cc(O)cc(OC(=O)C(C)(C)CC)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H32O2.C18H15S.C14H20O4.C13H15NO4.C9H16F2O5S/c1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-14(3,4)13(16)18-12-8-10(15)7-11(9-12)17-6-2;1-4-13(2,3)11(15)17-8-5-6-9-10(7-8)18-12(16)14-9;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h12-17H,5-11H2,1-4H3;1-15H;7-9,15H,5-6H2,1-4H3;5-7H,4H2,1-3H3,(H,14,16);6H,5H2,1-4H3,(H,13,14,15)/q;+1;;;/p-1
InChIKeyKYFRCEXVYVWSMV-UHFFFAOYSA-M
XLogP16.69
TPSA237.86 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001342.71
LogP ≤ 516.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium
CID 161226234
tert-butyl 4-(2,2-dimethylbutanoyloxy)piperidine-1-carboxylate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 161318282
2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 160826823
(5,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 158390918
4-butan-2-ylphenol;1,2-dimethyl-2,3-dihydro-1H-indene;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxy-9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate
CID 159644310
(8-ethyl-8-tetracyclo[5.2.1.13,5.02,6]undecanyl) 2,2-dimethylbutanoate
CID 153487973
4-butan-2-ylphenol;6-(2,2-dimethylbutanoyloxy)naphthalene-2-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
CID 160517155
2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis((2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxy-2-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxy-3-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 158622317
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylpropanoate;(4-hydroxyphenyl) 2-methylpropanoate
CID 159929379
6-butan-2-ylnaphthalen-2-ol;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 158271464
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2,2-dimethylbutanoate
CID 158300857
3,3-difluorobutan-2-yl adamantane-1-carboxylate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 159682509

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-ethoxy-5-hydroxyphenyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-ethoxy-5-hydroxyphenyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 159275303) is 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-ethoxy-5-hydroxyphenyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-ethoxy-5-hydroxyphenyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-ethoxy-5-hydroxyphenyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium is CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)Oc1ccc2[nH]c(=O)oc2c1.CCOc1cc(O)cc(OC(=O)C(C)(C)CC)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-ethoxy-5-hydroxyphenyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The InChIKey is KYFRCEXVYVWSMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H32O2.C18H15S.C14H20O4.C13H15NO4.C9H16F2O5S/c1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-14(3,4)13(16)18-12-8-10(15)7-11(9-12)17-6-2;1-4-13(2,3)11(15)17-8-5-6-9-10(7-8)18-12(16)14-9;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h12-17H,5-11H2,1-4H3;1-15H;7-9,15H,5-6H2,1-4H3;5-7H,4H2,1-3H3,(H,14,16);6H,5H2,1-4H3,(H,13,14,15)/q;+1;;;/p-1.
What are the key properties of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-ethoxy-5-hydroxyphenyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-ethoxy-5-hydroxyphenyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1342.71 g/mol, XLogP of 16.69, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-ethoxy-5-hydroxyphenyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2-oxo-3H-1,3-benzoxazol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 159275303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).