1,1-difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)methoxy]-2-oxoethanesulfonic acid

C24H24F2O7S — CID 88570322

IUPAC1,1-difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)methoxy]-2-oxoethanesulfonic acid
SMILESO=C(Oc1cccc2ccccc12)C12CC3CC(CC(COC(=O)C(F)(F)S(=O)(=O)O)(C3)C1)C2
InChIInChI=1S/C24H24F2O7S/c25-24(26,34(29,30)31)21(28)32-14-22-9-15-8-16(10-22)12-23(11-15,13-22)20(27)33-19-7-3-5-17-4-1-2-6-18(17)19/h1-7,15-16H,8-14H2,(H,29,30,31)
InChIKeyCTMREOGHZHIAMP-UHFFFAOYSA-N
MW494.51 g/mol
LogP4.36
Rot. Bonds6

About 1,1-difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)methoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)methoxy]-2-oxoethanesulfonic acid (PubChem CID 88570322) has the molecular formula C24H24F2O7S and a molecular weight of 494.51 g/mol. Its IUPAC name is 1,1-difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)methoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)methoxy]-2-oxoethanesulfonic acid
PubChem CID88570322
Molecular FormulaC24H24F2O7S
Molecular Weight494.51 g/mol
Exact Mass494.12
IUPAC Name1,1-difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)methoxy]-2-oxoethanesulfonic acid
SMILESO=C(Oc1cccc2ccccc12)C12CC3CC(CC(COC(=O)C(F)(F)S(=O)(=O)O)(C3)C1)C2
InChIInChI=1S/C24H24F2O7S/c25-24(26,34(29,30)31)21(28)32-14-22-9-15-8-16(10-22)12-23(11-15,13-22)20(27)33-19-7-3-5-17-4-1-2-6-18(17)19/h1-7,15-16H,8-14H2,(H,29,30,31)
InChIKeyCTMREOGHZHIAMP-UHFFFAOYSA-N
XLogP4.36
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 ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)methoxy]-2-oxoethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (4aS,10aR)-8-methoxy-4a-methyl-2-(trifluoromethylsulfonyloxy)-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate
CID 178340022
Naphthalen-1-yl adamantane-1-carboxylate
CID 59616166
2-[2-[5-(6-Butan-2-ylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 58079023
2-[2-[5-(6-Ethenylnaphthalen-2-yl)oxy-5-oxopentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 58363949
Naphthalen-1-yl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 68038903
(5-Hydroxynaphthalen-1-yl) 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 68038906
(6-Hydroxynaphthalen-1-yl) 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 68038907
Naphthalen-1-yl 3-(2,2-difluoropropanoyloxymethyl)adamantane-1-carboxylate
CID 68038920
4-(2-Methoxyethoxy)naphthalene 1-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropanesulfonate
CID 86662328
4-[2-(2-Methoxyethoxy)ethoxy]naphthalene 1-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropanesulfonate
CID 86662329
2-(2-(2-Methoxyethoxy)ethoxy)ethoxyl-naphthalene 1-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropanesulfonate
CID 86662331
1,1-Difluoro-2-[[3-(2-naphthalen-1-yloxyacetyl)oxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 88570320

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)methoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)methoxy]-2-oxoethanesulfonic acid (CID 88570322) is 1,1-difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)methoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)methoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)methoxy]-2-oxoethanesulfonic acid is O=C(Oc1cccc2ccccc12)C12CC3CC(CC(COC(=O)C(F)(F)S(=O)(=O)O)(C3)C1)C2.
What is the InChIKey of 1,1-difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)methoxy]-2-oxoethanesulfonic acid?
The InChIKey is CTMREOGHZHIAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2O7S/c25-24(26,34(29,30)31)21(28)32-14-22-9-15-8-16(10-22)12-23(11-15,13-22)20(27)33-19-7-3-5-17-4-1-2-6-18(17)19/h1-7,15-16H,8-14H2,(H,29,30,31).
What are the key properties of 1,1-difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)methoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)methoxy]-2-oxoethanesulfonic acid has a molecular weight of 494.51 g/mol, XLogP of 4.36, 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-[(3-naphthalen-1-yloxycarbonyl-1-adamantyl)methoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 88570322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).