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

C24H26F6O10S — CID 121444685

IUPAC4-hydroxy-3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid
SMILESO=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1cc(S(=O)(=O)O)cc(C(=O)OCC23CC4CC(CC(O)(C4)C2)C3)c1O
InChIInChI=1S/C24H26F6O10S/c25-23(26,27)22(35,24(28,29)30)1-2-39-18(32)15-4-14(41(36,37)38)5-16(17(15)31)19(33)40-11-20-6-12-3-13(7-20)9-21(34,8-12)10-20/h4-5,12-13,31,34-35H,1-3,6-11H2,(H,36,37,38)
InChIKeyQNNBTRRCPCGKQD-UHFFFAOYSA-N
MW620.52 g/mol
LogP3.53
Rot. Bonds8

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

4-hydroxy-3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid (PubChem CID 121444685) has the molecular formula C24H26F6O10S and a molecular weight of 620.52 g/mol. Its IUPAC name is 4-hydroxy-3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid.

Molecular Properties

Compound Name4-hydroxy-3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid
PubChem CID121444685
Molecular FormulaC24H26F6O10S
Molecular Weight620.52 g/mol
Exact Mass620.12
IUPAC Name4-hydroxy-3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid
SMILESO=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1cc(S(=O)(=O)O)cc(C(=O)OCC23CC4CC(CC(O)(C4)C2)C3)c1O
InChIInChI=1S/C24H26F6O10S/c25-23(26,27)22(35,24(28,29)30)1-2-39-18(32)15-4-14(41(36,37)38)5-16(17(15)31)19(33)40-11-20-6-12-3-13(7-20)9-21(34,8-12)10-20/h4-5,12-13,31,34-35H,1-3,6-11H2,(H,36,37,38)
InChIKeyQNNBTRRCPCGKQD-UHFFFAOYSA-N
XLogP3.53
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.52
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid?
The IUPAC name of 4-hydroxy-3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid (CID 121444685) is 4-hydroxy-3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid.
What is the SMILES notation for 4-hydroxy-3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid?
The canonical SMILES for 4-hydroxy-3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid is O=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1cc(S(=O)(=O)O)cc(C(=O)OCC23CC4CC(CC(O)(C4)C2)C3)c1O.
What is the InChIKey of 4-hydroxy-3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid?
The InChIKey is QNNBTRRCPCGKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6O10S/c25-23(26,27)22(35,24(28,29)30)1-2-39-18(32)15-4-14(41(36,37)38)5-16(17(15)31)19(33)40-11-20-6-12-3-13(7-20)9-21(34,8-12)10-20/h4-5,12-13,31,34-35H,1-3,6-11H2,(H,36,37,38).
What are the key properties of 4-hydroxy-3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid?
4-hydroxy-3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid has a molecular weight of 620.52 g/mol, XLogP of 3.53, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid is sourced from PubChem (CID 121444685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).