[3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate

C21H23F2O6S- — CID 59839330

IUPAC[3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)SO[O-])(C4)C2)C3)cc1
InChIInChI=1S/C21H24F2O6S/c1-13-2-4-16(5-3-13)17(24)28-20-9-14-6-15(10-20)8-19(7-14,11-20)12-27-18(25)21(22,23)30-29-26/h2-5,14-15,26H,6-12H2,1H3/p-1
InChIKeyDODDUIFHEIXJDD-UHFFFAOYSA-M
MW441.47 g/mol
LogP3.57
Rot. Bonds7

About [3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate

[3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate (PubChem CID 59839330) has the molecular formula C21H23F2O6S- and a molecular weight of 441.47 g/mol. Its IUPAC name is [3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate.

Molecular Properties

Compound Name[3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate
PubChem CID59839330
Molecular FormulaC21H23F2O6S-
Molecular Weight441.47 g/mol
Exact Mass441.12
IUPAC Name[3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)SO[O-])(C4)C2)C3)cc1
InChIInChI=1S/C21H24F2O6S/c1-13-2-4-16(5-3-13)17(24)28-20-9-14-6-15(10-20)8-19(7-14,11-20)12-27-18(25)21(22,23)30-29-26/h2-5,14-15,26H,6-12H2,1H3/p-1
InChIKeyDODDUIFHEIXJDD-UHFFFAOYSA-M
XLogP3.57
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze [3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate 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

[4-(5,5-Dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 3-(trifluoromethyl)benzoate
CID 46904833
3-(4-Acetylphenyl)-1-(1-adamantyl)-2,2-difluoro-3-methoxypropan-1-one
CID 71601649
(Adamantan-1-yl)methyl benzoate
CID 3090072
US10626095, Example 649
CID 122475955
p-Toluic acid, 2-adamantyl ester
CID 530455
p-Toluic acid, 1-adamantylmethyl ester
CID 530456
m-Toluic acid, 1-adamantylmethyl ester
CID 530473
Benzoyloxyadamantane
CID 2753105
Methyl 4-tricyclo[3.3.1.13,7]dec-1-ylbenZoate
CID 14171293
1-Adamantyl 4-methylbenzoate
CID 59630373
[2-(1-Adamantyl)-2-oxoethyl] 2,6-difluorobenzoate
CID 4783354
4-Trifluoromethylbenzoic acid, 3,5-dimethylcyclohexyl ester
CID 565607

Frequently Asked Questions

What is the IUPAC name of [3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate?
The IUPAC name of [3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate (CID 59839330) is [3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate.
What is the SMILES notation for [3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate?
The canonical SMILES for [3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate is Cc1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)SO[O-])(C4)C2)C3)cc1.
What is the InChIKey of [3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate?
The InChIKey is DODDUIFHEIXJDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24F2O6S/c1-13-2-4-16(5-3-13)17(24)28-20-9-14-6-15(10-20)8-19(7-14,11-20)12-27-18(25)21(22,23)30-29-26/h2-5,14-15,26H,6-12H2,1H3/p-1.
What are the key properties of [3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate?
[3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate has a molecular weight of 441.47 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate is sourced from PubChem (CID 59839330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).