3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-9-tricyclo[5.3.1.04,9]undecanyl]methoxycarbonyl]benzenesulfonic acid

C43H48F12O13S — CID 129102845

IUPAC3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-9-tricyclo[5.3.1.04,9]undecanyl]methoxycarbonyl]benzenesulfonic acid
SMILESO=C(OCC12CC3CC(C1)CC(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)(C3)C2)c1cc(C(=O)OCC23CC4CCC2C(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)CC(C4)C3)cc(S(=O)(=O)O)c1
InChIInChI=1S/C43H48F12O13S/c44-40(45,46)38(60,41(47,48)49)3-5-65-33(58)29-9-23-7-22-1-2-30(29)37(15-22,16-23)21-68-32(57)27-10-26(11-28(12-27)69(62,63)64)31(56)67-20-35-13-24-8-25(14-35)18-36(17-24,19-35)34(59)66-6-4-39(61,42(50,51)52)43(53,54)55/h10-12,22-25,29-30,60-61H,1-9,13-21H2,(H,62,63,64)
InChIKeyZUAXNOPNGQQGSS-UHFFFAOYSA-N
MW1032.89 g/mol
LogP8.24
Rot. Bonds15

About 3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-9-tricyclo[5.3.1.04,9]undecanyl]methoxycarbonyl]benzenesulfonic acid

3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-9-tricyclo[5.3.1.04,9]undecanyl]methoxycarbonyl]benzenesulfonic acid (PubChem CID 129102845) has the molecular formula C43H48F12O13S and a molecular weight of 1032.89 g/mol. Its IUPAC name is 3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-9-tricyclo[5.3.1.04,9]undecanyl]methoxycarbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-9-tricyclo[5.3.1.04,9]undecanyl]methoxycarbonyl]benzenesulfonic acid
PubChem CID129102845
Molecular FormulaC43H48F12O13S
Molecular Weight1032.89 g/mol
Exact Mass1032.26
IUPAC Name3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-9-tricyclo[5.3.1.04,9]undecanyl]methoxycarbonyl]benzenesulfonic acid
SMILESO=C(OCC12CC3CC(C1)CC(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)(C3)C2)c1cc(C(=O)OCC23CC4CCC2C(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)CC(C4)C3)cc(S(=O)(=O)O)c1
InChIInChI=1S/C43H48F12O13S/c44-40(45,46)38(60,41(47,48)49)3-5-65-33(58)29-9-23-7-22-1-2-30(29)37(15-22,16-23)21-68-32(57)27-10-26(11-28(12-27)69(62,63)64)31(56)67-20-35-13-24-8-25(14-35)18-36(17-24,19-35)34(59)66-6-4-39(61,42(50,51)52)43(53,54)55/h10-12,22-25,29-30,60-61H,1-9,13-21H2,(H,62,63,64)
InChIKeyZUAXNOPNGQQGSS-UHFFFAOYSA-N
XLogP8.24
TPSA200.03 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.89
LogP ≤ 58.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-9-tricyclo[5.3.1.04,9]undecanyl]methoxycarbonyl]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-9-tricyclo[5.3.1.04,9]undecanyl]methoxycarbonyl]benzenesulfonic acid?
The IUPAC name of 3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-9-tricyclo[5.3.1.04,9]undecanyl]methoxycarbonyl]benzenesulfonic acid (CID 129102845) is 3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-9-tricyclo[5.3.1.04,9]undecanyl]methoxycarbonyl]benzenesulfonic acid.
What is the SMILES notation for 3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-9-tricyclo[5.3.1.04,9]undecanyl]methoxycarbonyl]benzenesulfonic acid?
The canonical SMILES for 3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-9-tricyclo[5.3.1.04,9]undecanyl]methoxycarbonyl]benzenesulfonic acid is O=C(OCC12CC3CC(C1)CC(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)(C3)C2)c1cc(C(=O)OCC23CC4CCC2C(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)CC(C4)C3)cc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-9-tricyclo[5.3.1.04,9]undecanyl]methoxycarbonyl]benzenesulfonic acid?
The InChIKey is ZUAXNOPNGQQGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48F12O13S/c44-40(45,46)38(60,41(47,48)49)3-5-65-33(58)29-9-23-7-22-1-2-30(29)37(15-22,16-23)21-68-32(57)27-10-26(11-28(12-27)69(62,63)64)31(56)67-20-35-13-24-8-25(14-35)18-36(17-24,19-35)34(59)66-6-4-39(61,42(50,51)52)43(53,54)55/h10-12,22-25,29-30,60-61H,1-9,13-21H2,(H,62,63,64).
What are the key properties of 3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-9-tricyclo[5.3.1.04,9]undecanyl]methoxycarbonyl]benzenesulfonic acid?
3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-9-tricyclo[5.3.1.04,9]undecanyl]methoxycarbonyl]benzenesulfonic acid has a molecular weight of 1032.89 g/mol, XLogP of 8.24, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-9-tricyclo[5.3.1.04,9]undecanyl]methoxycarbonyl]benzenesulfonic acid is sourced from PubChem (CID 129102845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).