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

C42H46F12O13S — CID 121448030

IUPAC3,5-bis[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]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)OCC23CC4CC(C2)CC(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)(C4)C3)cc(S(=O)(=O)O)c1
InChIInChI=1S/C42H46F12O13S/c43-39(44,45)37(59,40(46,47)48)1-3-64-31(57)35-14-22-5-23(15-35)11-33(10-22,18-35)20-66-29(55)26-7-27(9-28(8-26)68(61,62)63)30(56)67-21-34-12-24-6-25(13-34)17-36(16-24,19-34)32(58)65-4-2-38(60,41(49,50)51)42(52,53)54/h7-9,22-25,59-60H,1-6,10-21H2,(H,61,62,63)
InChIKeyGCTAHQXCNCOORU-UHFFFAOYSA-N
MW1018.86 g/mol
LogP8.00
Rot. Bonds15

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

3,5-bis[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid (PubChem CID 121448030) has the molecular formula C42H46F12O13S and a molecular weight of 1018.86 g/mol. Its IUPAC name is 3,5-bis[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name3,5-bis[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid
PubChem CID121448030
Molecular FormulaC42H46F12O13S
Molecular Weight1018.86 g/mol
Exact Mass1018.25
IUPAC Name3,5-bis[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]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)OCC23CC4CC(C2)CC(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)(C4)C3)cc(S(=O)(=O)O)c1
InChIInChI=1S/C42H46F12O13S/c43-39(44,45)37(59,40(46,47)48)1-3-64-31(57)35-14-22-5-23(15-35)11-33(10-22,18-35)20-66-29(55)26-7-27(9-28(8-26)68(61,62)63)30(56)67-21-34-12-24-6-25(13-34)17-36(16-24,19-34)32(58)65-4-2-38(60,41(49,50)51)42(52,53)54/h7-9,22-25,59-60H,1-6,10-21H2,(H,61,62,63)
InChIKeyGCTAHQXCNCOORU-UHFFFAOYSA-N
XLogP8.00
TPSA200.03 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.86
LogP ≤ 58.00
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 3,5-bis[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid?
The IUPAC name of 3,5-bis[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid (CID 121448030) is 3,5-bis[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid.
What is the SMILES notation for 3,5-bis[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid?
The canonical SMILES for 3,5-bis[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]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)OCC23CC4CC(C2)CC(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)(C4)C3)cc(S(=O)(=O)O)c1.
What is the InChIKey of 3,5-bis[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid?
The InChIKey is GCTAHQXCNCOORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F12O13S/c43-39(44,45)37(59,40(46,47)48)1-3-64-31(57)35-14-22-5-23(15-35)11-33(10-22,18-35)20-66-29(55)26-7-27(9-28(8-26)68(61,62)63)30(56)67-21-34-12-24-6-25(13-34)17-36(16-24,19-34)32(58)65-4-2-38(60,41(49,50)51)42(52,53)54/h7-9,22-25,59-60H,1-6,10-21H2,(H,61,62,63).
What are the key properties of 3,5-bis[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid?
3,5-bis[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid has a molecular weight of 1018.86 g/mol, XLogP of 8.00, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid is sourced from PubChem (CID 121448030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).