1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid

C24H24F2O7S — CID 88570328

IUPAC1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
SMILESO=C(OCc1cccc2ccccc12)C12CC3CC(C1)C(OC(=O)C(F)(F)S(=O)(=O)O)C(C3)C2
InChIInChI=1S/C24H24F2O7S/c25-24(26,34(29,30)31)22(28)33-20-17-8-14-9-18(20)12-23(10-14,11-17)21(27)32-13-16-6-3-5-15-4-1-2-7-19(15)16/h1-7,14,17-18,20H,8-13H2,(H,29,30,31)
InChIKeyFMPFWPDGQNHQTC-UHFFFAOYSA-N
MW494.51 g/mol
LogP4.10
Rot. Bonds6

About 1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid (PubChem CID 88570328) has the molecular formula C24H24F2O7S and a molecular weight of 494.51 g/mol. Its IUPAC name is 1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
PubChem CID88570328
Molecular FormulaC24H24F2O7S
Molecular Weight494.51 g/mol
Exact Mass494.12
IUPAC Name1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
SMILESO=C(OCc1cccc2ccccc12)C12CC3CC(C1)C(OC(=O)C(F)(F)S(=O)(=O)O)C(C3)C2
InChIInChI=1S/C24H24F2O7S/c25-24(26,34(29,30)31)22(28)33-20-17-8-14-9-18(20)12-23(10-14,11-17)21(27)32-13-16-6-3-5-15-4-1-2-7-19(15)16/h1-7,14,17-18,20H,8-13H2,(H,29,30,31)
InChIKeyFMPFWPDGQNHQTC-UHFFFAOYSA-N
XLogP4.10
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid (CID 88570328) is 1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid is O=C(OCc1cccc2ccccc12)C12CC3CC(C1)C(OC(=O)C(F)(F)S(=O)(=O)O)C(C3)C2.
What is the InChIKey of 1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid?
The InChIKey is FMPFWPDGQNHQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2O7S/c25-24(26,34(29,30)31)22(28)33-20-17-8-14-9-18(20)12-23(10-14,11-17)21(27)32-13-16-6-3-5-15-4-1-2-7-19(15)16/h1-7,14,17-18,20H,8-13H2,(H,29,30,31).
What are the key properties of 1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid has a molecular weight of 494.51 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 88570328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).