benzenethiolate;4-butan-2-ylphenol;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonate;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate

About benzenethiolate;4-butan-2-ylphenol;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonate;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate

benzenethiolate;4-butan-2-ylphenol;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonate;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate (PubChem CID 158000909) has the molecular formula C68H91F3O15S2-2 and a molecular weight of 1269.59 g/mol. Its IUPAC name is benzenethiolate;4-butan-2-ylphenol;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonate;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name	benzenethiolate;4-butan-2-ylphenol;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonate;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
PubChem CID	158000909
Molecular Formula	C68H91F3O15S2-2
Molecular Weight	1269.59 g/mol
Exact Mass	1268.58
IUPAC Name	benzenethiolate;4-butan-2-ylphenol;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonate;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
SMILES	CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)c1ccc(C(=O)OC(C)(C)C2CCCCC2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCC(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])cc1.[S-]c1ccccc1
InChI	InChI=1S/C20H30O2.C16H21F3O6S.C16H22O6.C10H14O.C6H6S/c1-5-15(2)16-11-13-17(14-12-16)19(21)22-20(3,4)18-9-7-6-8-10-18;1-3-11(2)12-4-6-13(7-5-12)25-10-15(20)24-9-8-14(17)16(18,19)26(21,22)23;1-4-16(2,3)15(19)20-7-11(17)21-12-8-5-9-10(6-8)14(18)22-13(9)12;1-3-8(2)9-4-6-10(11)7-5-9;7-6-4-2-1-3-5-6/h11-15,18H,5-10H2,1-4H3;4-7,11,14H,3,8-10H2,1-2H3,(H,21,22,23);8-10,12-13H,4-7H2,1-3H3;4-8,11H,3H2,1-2H3;1-5,7H/p-2
InChIKey	FDSKVJXRXPUAOC-UHFFFAOYSA-L
XLogP	14.66
TPSA	218.16 Å²
H-Bond Donors	1
H-Bond Acceptors	16
Rotatable Bonds	22
Heavy Atoms	88
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.59
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzenethiolate;4-butan-2-ylphenol;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonate;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?

The IUPAC name of benzenethiolate;4-butan-2-ylphenol;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonate;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate (CID 158000909) is benzenethiolate;4-butan-2-ylphenol;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonate;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate.

What is the SMILES notation for benzenethiolate;4-butan-2-ylphenol;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonate;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?

The canonical SMILES for benzenethiolate;4-butan-2-ylphenol;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonate;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)c1ccc(C(=O)OC(C)(C)C2CCCCC2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCC(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])cc1.[S-]c1ccccc1.

What is the InChIKey of benzenethiolate;4-butan-2-ylphenol;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonate;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?

The InChIKey is FDSKVJXRXPUAOC-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H30O2.C16H21F3O6S.C16H22O6.C10H14O.C6H6S/c1-5-15(2)16-11-13-17(14-12-16)19(21)22-20(3,4)18-9-7-6-8-10-18;1-3-11(2)12-4-6-13(7-5-12)25-10-15(20)24-9-8-14(17)16(18,19)26(21,22)23;1-4-16(2,3)15(19)20-7-11(17)21-12-8-5-9-10(6-8)14(18)22-13(9)12;1-3-8(2)9-4-6-10(11)7-5-9;7-6-4-2-1-3-5-6/h11-15,18H,5-10H2,1-4H3;4-7,11,14H,3,8-10H2,1-2H3,(H,21,22,23);8-10,12-13H,4-7H2,1-3H3;4-8,11H,3H2,1-2H3;1-5,7H/p-2.

What are the key properties of benzenethiolate;4-butan-2-ylphenol;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonate;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?

Where does this data come from?

All data for benzenethiolate;4-butan-2-ylphenol;4-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonate;2-cyclohexylpropan-2-yl 4-butan-2-ylbenzoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 158000909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).