6-butan-2-ylnaphthalen-2-ol;3-[3-(4-butan-2-ylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;[4-(1-ethoxyethoxy)phenyl] 2,2-dimethylbutanoate

C68H82F6O12S3 — CID 158459822

IUPAC6-butan-2-ylnaphthalen-2-ol;3-[3-(4-butan-2-ylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;[4-(1-ethoxyethoxy)phenyl] 2,2-dimethylbutanoate
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)c1ccc(OCCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc2cc(O)ccc2c1.CCOC(C)Oc1ccc(OC(=O)C(C)(C)CC)cc1
InChIInChI=1S/C22H23S.C16H20F6O7S2.C16H24O4.C14H16O/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-3-11(2)12-5-7-13(8-6-12)28-9-4-10-29-31(26,27)16(21,22)14(17,18)15(19,20)30(23,24)25;1-6-16(4,5)15(17)20-14-10-8-13(9-11-14)19-12(3)18-7-2;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11/h4-17H,1-3H3;5-8,11H,3-4,9-10H2,1-2H3,(H,23,24,25);8-12H,6-7H2,1-5H3;4-10,15H,3H2,1-2H3/q+1;;;/p-1
InChIKeyHFAKNSABWDQCML-UHFFFAOYSA-M
MW1301.58 g/mol
LogP17.61
Rot. Bonds24

About 6-butan-2-ylnaphthalen-2-ol;3-[3-(4-butan-2-ylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;[4-(1-ethoxyethoxy)phenyl] 2,2-dimethylbutanoate

6-butan-2-ylnaphthalen-2-ol;3-[3-(4-butan-2-ylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;[4-(1-ethoxyethoxy)phenyl] 2,2-dimethylbutanoate (PubChem CID 158459822) has the molecular formula C68H82F6O12S3 and a molecular weight of 1301.58 g/mol. Its IUPAC name is 6-butan-2-ylnaphthalen-2-ol;3-[3-(4-butan-2-ylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;[4-(1-ethoxyethoxy)phenyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name6-butan-2-ylnaphthalen-2-ol;3-[3-(4-butan-2-ylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;[4-(1-ethoxyethoxy)phenyl] 2,2-dimethylbutanoate
PubChem CID158459822
Molecular FormulaC68H82F6O12S3
Molecular Weight1301.58 g/mol
Exact Mass1300.49
IUPAC Name6-butan-2-ylnaphthalen-2-ol;3-[3-(4-butan-2-ylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;[4-(1-ethoxyethoxy)phenyl] 2,2-dimethylbutanoate
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)c1ccc(OCCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc2cc(O)ccc2c1.CCOC(C)Oc1ccc(OC(=O)C(C)(C)CC)cc1
InChIInChI=1S/C22H23S.C16H20F6O7S2.C16H24O4.C14H16O/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-3-11(2)12-5-7-13(8-6-12)28-9-4-10-29-31(26,27)16(21,22)14(17,18)15(19,20)30(23,24)25;1-6-16(4,5)15(17)20-14-10-8-13(9-11-14)19-12(3)18-7-2;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11/h4-17H,1-3H3;5-8,11H,3-4,9-10H2,1-2H3,(H,23,24,25);8-12H,6-7H2,1-5H3;4-10,15H,3H2,1-2H3/q+1;;;/p-1
InChIKeyHFAKNSABWDQCML-UHFFFAOYSA-M
XLogP17.61
TPSA174.79 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001301.58
LogP ≤ 517.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-butan-2-ylnaphthalen-2-ol;3-[3-(4-butan-2-ylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;[4-(1-ethoxyethoxy)phenyl] 2,2-dimethylbutanoate?
The IUPAC name of 6-butan-2-ylnaphthalen-2-ol;3-[3-(4-butan-2-ylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;[4-(1-ethoxyethoxy)phenyl] 2,2-dimethylbutanoate (CID 158459822) is 6-butan-2-ylnaphthalen-2-ol;3-[3-(4-butan-2-ylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;[4-(1-ethoxyethoxy)phenyl] 2,2-dimethylbutanoate.
What is the SMILES notation for 6-butan-2-ylnaphthalen-2-ol;3-[3-(4-butan-2-ylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;[4-(1-ethoxyethoxy)phenyl] 2,2-dimethylbutanoate?
The canonical SMILES for 6-butan-2-ylnaphthalen-2-ol;3-[3-(4-butan-2-ylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;[4-(1-ethoxyethoxy)phenyl] 2,2-dimethylbutanoate is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)c1ccc(OCCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc2cc(O)ccc2c1.CCOC(C)Oc1ccc(OC(=O)C(C)(C)CC)cc1.
What is the InChIKey of 6-butan-2-ylnaphthalen-2-ol;3-[3-(4-butan-2-ylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;[4-(1-ethoxyethoxy)phenyl] 2,2-dimethylbutanoate?
The InChIKey is HFAKNSABWDQCML-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23S.C16H20F6O7S2.C16H24O4.C14H16O/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-3-11(2)12-5-7-13(8-6-12)28-9-4-10-29-31(26,27)16(21,22)14(17,18)15(19,20)30(23,24)25;1-6-16(4,5)15(17)20-14-10-8-13(9-11-14)19-12(3)18-7-2;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11/h4-17H,1-3H3;5-8,11H,3-4,9-10H2,1-2H3,(H,23,24,25);8-12H,6-7H2,1-5H3;4-10,15H,3H2,1-2H3/q+1;;;/p-1.
What are the key properties of 6-butan-2-ylnaphthalen-2-ol;3-[3-(4-butan-2-ylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;[4-(1-ethoxyethoxy)phenyl] 2,2-dimethylbutanoate?
6-butan-2-ylnaphthalen-2-ol;3-[3-(4-butan-2-ylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;[4-(1-ethoxyethoxy)phenyl] 2,2-dimethylbutanoate has a molecular weight of 1301.58 g/mol, XLogP of 17.61, 24 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-ylnaphthalen-2-ol;3-[3-(4-butan-2-ylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;[4-(1-ethoxyethoxy)phenyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 158459822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).