4-[4-[(2-ethyl-2-adamantyl)oxycarbonyl]-8-(4-hydroxyphenyl)-2,2-dimethyl-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]decanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid

C44H57F7O9S — CID 87066017

IUPAC4-[4-[(2-ethyl-2-adamantyl)oxycarbonyl]-8-(4-hydroxyphenyl)-2,2-dimethyl-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]decanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
SMILESCCC(CC(CC(CC(C)(C)C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)C(=O)OC1(CC)C2CC3CC(C2)CC1C3)c1ccc(C(C)(O)C(F)(F)F)cc1)c1ccc(O)cc1
InChIInChI=1S/C44H57F7O9S/c1-6-28(29-10-14-36(52)15-11-29)23-31(30-8-12-33(13-9-30)40(5,55)43(47,48)49)24-32(37(53)60-41(7-2)34-19-26-18-27(21-34)22-35(41)20-26)25-39(3,4)38(54)59-17-16-42(45,46)44(50,51)61(56,57)58/h8-15,26-28,31-32,34-35,52,55H,6-7,16-25H2,1-5H3,(H,56,57,58)
InChIKeyWZGOOPLGQNKIGZ-UHFFFAOYSA-N
MW894.98 g/mol
LogP10.45
Rot. Bonds19

About 4-[4-[(2-ethyl-2-adamantyl)oxycarbonyl]-8-(4-hydroxyphenyl)-2,2-dimethyl-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]decanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid

4-[4-[(2-ethyl-2-adamantyl)oxycarbonyl]-8-(4-hydroxyphenyl)-2,2-dimethyl-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]decanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid (PubChem CID 87066017) has the molecular formula C44H57F7O9S and a molecular weight of 894.98 g/mol. Its IUPAC name is 4-[4-[(2-ethyl-2-adamantyl)oxycarbonyl]-8-(4-hydroxyphenyl)-2,2-dimethyl-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]decanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[4-[(2-ethyl-2-adamantyl)oxycarbonyl]-8-(4-hydroxyphenyl)-2,2-dimethyl-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]decanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
PubChem CID87066017
Molecular FormulaC44H57F7O9S
Molecular Weight894.98 g/mol
Exact Mass894.36
IUPAC Name4-[4-[(2-ethyl-2-adamantyl)oxycarbonyl]-8-(4-hydroxyphenyl)-2,2-dimethyl-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]decanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
SMILESCCC(CC(CC(CC(C)(C)C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)C(=O)OC1(CC)C2CC3CC(C2)CC1C3)c1ccc(C(C)(O)C(F)(F)F)cc1)c1ccc(O)cc1
InChIInChI=1S/C44H57F7O9S/c1-6-28(29-10-14-36(52)15-11-29)23-31(30-8-12-33(13-9-30)40(5,55)43(47,48)49)24-32(37(53)60-41(7-2)34-19-26-18-27(21-34)22-35(41)20-26)25-39(3,4)38(54)59-17-16-42(45,46)44(50,51)61(56,57)58/h8-15,26-28,31-32,34-35,52,55H,6-7,16-25H2,1-5H3,(H,56,57,58)
InChIKeyWZGOOPLGQNKIGZ-UHFFFAOYSA-N
XLogP10.45
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.98
LogP ≤ 510.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[4-[(2-ethyl-2-adamantyl)oxycarbonyl]-8-(4-hydroxyphenyl)-2,2-dimethyl-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]decanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-ethyl-2-adamantyl)oxycarbonyl]-8-(4-hydroxyphenyl)-2,2-dimethyl-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]decanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The IUPAC name of 4-[4-[(2-ethyl-2-adamantyl)oxycarbonyl]-8-(4-hydroxyphenyl)-2,2-dimethyl-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]decanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid (CID 87066017) is 4-[4-[(2-ethyl-2-adamantyl)oxycarbonyl]-8-(4-hydroxyphenyl)-2,2-dimethyl-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]decanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid.
What is the SMILES notation for 4-[4-[(2-ethyl-2-adamantyl)oxycarbonyl]-8-(4-hydroxyphenyl)-2,2-dimethyl-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]decanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The canonical SMILES for 4-[4-[(2-ethyl-2-adamantyl)oxycarbonyl]-8-(4-hydroxyphenyl)-2,2-dimethyl-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]decanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid is CCC(CC(CC(CC(C)(C)C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)C(=O)OC1(CC)C2CC3CC(C2)CC1C3)c1ccc(C(C)(O)C(F)(F)F)cc1)c1ccc(O)cc1.
What is the InChIKey of 4-[4-[(2-ethyl-2-adamantyl)oxycarbonyl]-8-(4-hydroxyphenyl)-2,2-dimethyl-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]decanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The InChIKey is WZGOOPLGQNKIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57F7O9S/c1-6-28(29-10-14-36(52)15-11-29)23-31(30-8-12-33(13-9-30)40(5,55)43(47,48)49)24-32(37(53)60-41(7-2)34-19-26-18-27(21-34)22-35(41)20-26)25-39(3,4)38(54)59-17-16-42(45,46)44(50,51)61(56,57)58/h8-15,26-28,31-32,34-35,52,55H,6-7,16-25H2,1-5H3,(H,56,57,58).
What are the key properties of 4-[4-[(2-ethyl-2-adamantyl)oxycarbonyl]-8-(4-hydroxyphenyl)-2,2-dimethyl-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]decanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
4-[4-[(2-ethyl-2-adamantyl)oxycarbonyl]-8-(4-hydroxyphenyl)-2,2-dimethyl-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]decanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid has a molecular weight of 894.98 g/mol, XLogP of 10.45, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-ethyl-2-adamantyl)oxycarbonyl]-8-(4-hydroxyphenyl)-2,2-dimethyl-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]decanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid is sourced from PubChem (CID 87066017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).