3-[[3-(3-hydroxy-3-methylbutoxy)carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid

C42H52F6O13S — CID 121444700

IUPAC3-[[3-(3-hydroxy-3-methylbutoxy)carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid
SMILESCC(C)(O)CCOC(=O)C12CC3CC(CC(COC(=O)c4cc(C(=O)OCC56CC7CC(C5)CC(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)(C7)C6)cc(S(=O)(=O)O)c4)(C3)C1)C2
InChIInChI=1S/C42H52F6O13S/c1-35(2,53)3-5-58-33(51)38-16-24-7-25(17-38)13-36(12-24,20-38)22-60-31(49)28-9-29(11-30(10-28)62(55,56)57)32(50)61-23-37-14-26-8-27(15-37)19-39(18-26,21-37)34(52)59-6-4-40(54,41(43,44)45)42(46,47)48/h9-11,24-27,53-54H,3-8,12-23H2,1-2H3,(H,55,56,57)
InChIKeyNQZFDEGEVQESJH-UHFFFAOYSA-N
MW910.92 g/mol
LogP6.91
Rot. Bonds15

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

3-[[3-(3-hydroxy-3-methylbutoxy)carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid (PubChem CID 121444700) has the molecular formula C42H52F6O13S and a molecular weight of 910.92 g/mol. Its IUPAC name is 3-[[3-(3-hydroxy-3-methylbutoxy)carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[3-(3-hydroxy-3-methylbutoxy)carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid
PubChem CID121444700
Molecular FormulaC42H52F6O13S
Molecular Weight910.92 g/mol
Exact Mass910.30
IUPAC Name3-[[3-(3-hydroxy-3-methylbutoxy)carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid
SMILESCC(C)(O)CCOC(=O)C12CC3CC(CC(COC(=O)c4cc(C(=O)OCC56CC7CC(C5)CC(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)(C7)C6)cc(S(=O)(=O)O)c4)(C3)C1)C2
InChIInChI=1S/C42H52F6O13S/c1-35(2,53)3-5-58-33(51)38-16-24-7-25(17-38)13-36(12-24,20-38)22-60-31(49)28-9-29(11-30(10-28)62(55,56)57)32(50)61-23-37-14-26-8-27(15-37)19-39(18-26,21-37)34(52)59-6-4-40(54,41(43,44)45)42(46,47)48/h9-11,24-27,53-54H,3-8,12-23H2,1-2H3,(H,55,56,57)
InChIKeyNQZFDEGEVQESJH-UHFFFAOYSA-N
XLogP6.91
TPSA200.03 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.92
LogP ≤ 56.91
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-hydroxy-3-methylbutoxy)carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid?
The IUPAC name of 3-[[3-(3-hydroxy-3-methylbutoxy)carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid (CID 121444700) is 3-[[3-(3-hydroxy-3-methylbutoxy)carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid.
What is the SMILES notation for 3-[[3-(3-hydroxy-3-methylbutoxy)carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid?
The canonical SMILES for 3-[[3-(3-hydroxy-3-methylbutoxy)carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid is CC(C)(O)CCOC(=O)C12CC3CC(CC(COC(=O)c4cc(C(=O)OCC56CC7CC(C5)CC(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)(C7)C6)cc(S(=O)(=O)O)c4)(C3)C1)C2.
What is the InChIKey of 3-[[3-(3-hydroxy-3-methylbutoxy)carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid?
The InChIKey is NQZFDEGEVQESJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52F6O13S/c1-35(2,53)3-5-58-33(51)38-16-24-7-25(17-38)13-36(12-24,20-38)22-60-31(49)28-9-29(11-30(10-28)62(55,56)57)32(50)61-23-37-14-26-8-27(15-37)19-39(18-26,21-37)34(52)59-6-4-40(54,41(43,44)45)42(46,47)48/h9-11,24-27,53-54H,3-8,12-23H2,1-2H3,(H,55,56,57).
What are the key properties of 3-[[3-(3-hydroxy-3-methylbutoxy)carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid?
3-[[3-(3-hydroxy-3-methylbutoxy)carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid has a molecular weight of 910.92 g/mol, XLogP of 6.91, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-hydroxy-3-methylbutoxy)carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid is sourced from PubChem (CID 121444700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).