4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium

C104H142F4O17S2 — CID 160501372

IUPAC4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
SMILESCCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1C2CC(=O)C3C2CC1C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)c1ccc(C(C)(C)O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)CC)c(F)c1.CCC(C)c1cccc(O)c1.CCC1(C)CCOC1=O.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C19H25F3O8S.C18H13OS.C15H23FO.C13H20O.C12H22O2.2C10H14O.C7H12O2/c1-4-18(2,3)17(25)30-15-9-6-11(23)13-8(9)5-10(15)14(13)16(24)29-12(19(20,21)22)7-31(26,27)28;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-6-11(3)12-8-9-14(13(16)10-12)17-15(4,5)7-2;1-5-10(2)11-6-8-12(9-7-11)13(3,4)14;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9;1-3-7(2)4-5-9-6(7)8/h8-10,12-15H,4-7H2,1-3H3,(H,26,27,28);1-13H;8-11H,6-7H2,1-5H3;6-10,14H,5H2,1-4H3;5-9H2,1-4H3;2*4-8,11H,3H2,1-2H3;3-5H2,1-2H3/q;+1;;;;;;/p-1
InChIKeyQRVFMJWNMCJSDF-UHFFFAOYSA-M
MW1804.39 g/mol
LogP25.51
Rot. Bonds24

About 4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium

4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium (PubChem CID 160501372) has the molecular formula C104H142F4O17S2 and a molecular weight of 1804.39 g/mol. Its IUPAC name is 4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium.

Molecular Properties

Compound Name4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
PubChem CID160501372
Molecular FormulaC104H142F4O17S2
Molecular Weight1804.39 g/mol
Exact Mass1802.96
IUPAC Name4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
SMILESCCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1C2CC(=O)C3C2CC1C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)c1ccc(C(C)(C)O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)CC)c(F)c1.CCC(C)c1cccc(O)c1.CCC1(C)CCOC1=O.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C19H25F3O8S.C18H13OS.C15H23FO.C13H20O.C12H22O2.2C10H14O.C7H12O2/c1-4-18(2,3)17(25)30-15-9-6-11(23)13-8(9)5-10(15)14(13)16(24)29-12(19(20,21)22)7-31(26,27)28;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-6-11(3)12-8-9-14(13(16)10-12)17-15(4,5)7-2;1-5-10(2)11-6-8-12(9-7-11)13(3,4)14;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9;1-3-7(2)4-5-9-6(7)8/h8-10,12-15H,4-7H2,1-3H3,(H,26,27,28);1-13H;8-11H,6-7H2,1-5H3;6-10,14H,5H2,1-4H3;5-9H2,1-4H3;2*4-8,11H,3H2,1-2H3;3-5H2,1-2H3/q;+1;;;;;;/p-1
InChIKeyQRVFMJWNMCJSDF-UHFFFAOYSA-M
XLogP25.51
TPSA258.62 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001804.39
LogP ≤ 525.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

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 4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?
The IUPAC name of 4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium (CID 160501372) is 4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium.
What is the SMILES notation for 4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?
The canonical SMILES for 4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium is CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1C2CC(=O)C3C2CC1C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)c1ccc(C(C)(C)O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)CC)c(F)c1.CCC(C)c1cccc(O)c1.CCC1(C)CCOC1=O.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?
The InChIKey is QRVFMJWNMCJSDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H25F3O8S.C18H13OS.C15H23FO.C13H20O.C12H22O2.2C10H14O.C7H12O2/c1-4-18(2,3)17(25)30-15-9-6-11(23)13-8(9)5-10(15)14(13)16(24)29-12(19(20,21)22)7-31(26,27)28;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-6-11(3)12-8-9-14(13(16)10-12)17-15(4,5)7-2;1-5-10(2)11-6-8-12(9-7-11)13(3,4)14;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9;1-3-7(2)4-5-9-6(7)8/h8-10,12-15H,4-7H2,1-3H3,(H,26,27,28);1-13H;8-11H,6-7H2,1-5H3;6-10,14H,5H2,1-4H3;5-9H2,1-4H3;2*4-8,11H,3H2,1-2H3;3-5H2,1-2H3/q;+1;;;;;;/p-1.
What are the key properties of 4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?
4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium has a molecular weight of 1804.39 g/mol, XLogP of 25.51, 24 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium is sourced from PubChem (CID 160501372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).