6-butan-2-ylnaphthalen-2-ol;2-(4-butan-2-ylphenoxy)-2-methylbicyclo[2.2.1]heptane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium

C82H112F2O13S2 — CID 159898669

IUPAC6-butan-2-ylnaphthalen-2-ol;2-(4-butan-2-ylphenoxy)-2-methylbicyclo[2.2.1]heptane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)c1ccc(OC2(C)CC3CCC2C3)cc1.CCC(C)c1ccc2cc(O)ccc2c1.CCC1(OC(=O)C(C)(C)CC)CCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H26O.C18H15S.C14H16O.C13H24O2.C10H16O4.C9H16F2O5S/c1-4-13(2)15-6-9-17(10-7-15)19-18(3)12-14-5-8-16(18)11-14;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h6-7,9-10,13-14,16H,4-5,8,11-12H2,1-3H3;1-15H;4-10,15H,3H2,1-2H3;5-10H2,1-4H3;7H,4-6H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15)/q;+1;;;;/p-1
InChIKeyNVRCEEDBIXZIMB-UHFFFAOYSA-M
MW1407.91 g/mol
LogP20.46
Rot. Bonds21

About 6-butan-2-ylnaphthalen-2-ol;2-(4-butan-2-ylphenoxy)-2-methylbicyclo[2.2.1]heptane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium

6-butan-2-ylnaphthalen-2-ol;2-(4-butan-2-ylphenoxy)-2-methylbicyclo[2.2.1]heptane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 159898669) has the molecular formula C82H112F2O13S2 and a molecular weight of 1407.91 g/mol. Its IUPAC name is 6-butan-2-ylnaphthalen-2-ol;2-(4-butan-2-ylphenoxy)-2-methylbicyclo[2.2.1]heptane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

Compound Name6-butan-2-ylnaphthalen-2-ol;2-(4-butan-2-ylphenoxy)-2-methylbicyclo[2.2.1]heptane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium
PubChem CID159898669
Molecular FormulaC82H112F2O13S2
Molecular Weight1407.91 g/mol
Exact Mass1406.75
IUPAC Name6-butan-2-ylnaphthalen-2-ol;2-(4-butan-2-ylphenoxy)-2-methylbicyclo[2.2.1]heptane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)c1ccc(OC2(C)CC3CCC2C3)cc1.CCC(C)c1ccc2cc(O)ccc2c1.CCC1(OC(=O)C(C)(C)CC)CCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H26O.C18H15S.C14H16O.C13H24O2.C10H16O4.C9H16F2O5S/c1-4-13(2)15-6-9-17(10-7-15)19-18(3)12-14-5-8-16(18)11-14;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h6-7,9-10,13-14,16H,4-5,8,11-12H2,1-3H3;1-15H;4-10,15H,3H2,1-2H3;5-10H2,1-4H3;7H,4-6H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15)/q;+1;;;;/p-1
InChIKeyNVRCEEDBIXZIMB-UHFFFAOYSA-M
XLogP20.46
TPSA191.86 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001407.91
LogP ≤ 520.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-butan-2-ylnaphthalen-2-ol;2-(4-butan-2-ylphenoxy)-2-methylbicyclo[2.2.1]heptane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The IUPAC name of 6-butan-2-ylnaphthalen-2-ol;2-(4-butan-2-ylphenoxy)-2-methylbicyclo[2.2.1]heptane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 159898669) is 6-butan-2-ylnaphthalen-2-ol;2-(4-butan-2-ylphenoxy)-2-methylbicyclo[2.2.1]heptane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium.
What is the SMILES notation for 6-butan-2-ylnaphthalen-2-ol;2-(4-butan-2-ylphenoxy)-2-methylbicyclo[2.2.1]heptane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The canonical SMILES for 6-butan-2-ylnaphthalen-2-ol;2-(4-butan-2-ylphenoxy)-2-methylbicyclo[2.2.1]heptane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-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)OC1CCOC1=O.CCC(C)c1ccc(OC2(C)CC3CCC2C3)cc1.CCC(C)c1ccc2cc(O)ccc2c1.CCC1(OC(=O)C(C)(C)CC)CCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 6-butan-2-ylnaphthalen-2-ol;2-(4-butan-2-ylphenoxy)-2-methylbicyclo[2.2.1]heptane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The InChIKey is NVRCEEDBIXZIMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H26O.C18H15S.C14H16O.C13H24O2.C10H16O4.C9H16F2O5S/c1-4-13(2)15-6-9-17(10-7-15)19-18(3)12-14-5-8-16(18)11-14;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h6-7,9-10,13-14,16H,4-5,8,11-12H2,1-3H3;1-15H;4-10,15H,3H2,1-2H3;5-10H2,1-4H3;7H,4-6H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15)/q;+1;;;;/p-1.
What are the key properties of 6-butan-2-ylnaphthalen-2-ol;2-(4-butan-2-ylphenoxy)-2-methylbicyclo[2.2.1]heptane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
6-butan-2-ylnaphthalen-2-ol;2-(4-butan-2-ylphenoxy)-2-methylbicyclo[2.2.1]heptane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1407.91 g/mol, XLogP of 20.46, 21 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-ylnaphthalen-2-ol;2-(4-butan-2-ylphenoxy)-2-methylbicyclo[2.2.1]heptane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 159898669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).