1,1-difluoro-2-[[4-[4-iodo-3-(1-methoxy-2,2-dimethylpropoxy)benzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate

C26H32F2IO9S- — CID 171598063

IUPAC1,1-difluoro-2-[[4-[4-iodo-3-(1-methoxy-2,2-dimethylpropoxy)benzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate
SMILESCOC(Oc1cc(C(=O)OC2C3CC4CC2CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C3)ccc1I)C(C)(C)C
InChIInChI=1S/C26H33F2IO9S/c1-24(2,3)23(35-4)37-19-9-15(5-6-18(19)29)21(30)38-20-16-7-14-8-17(20)12-25(10-14,11-16)13-36-22(31)26(27,28)39(32,33)34/h5-6,9,14,16-17,20,23H,7-8,10-13H2,1-4H3,(H,32,33,34)/p-1
InChIKeyGHGBDCRQSRHORP-UHFFFAOYSA-M
MW685.50 g/mol
LogP4.72
Rot. Bonds9

About 1,1-difluoro-2-[[4-[4-iodo-3-(1-methoxy-2,2-dimethylpropoxy)benzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate

1,1-difluoro-2-[[4-[4-iodo-3-(1-methoxy-2,2-dimethylpropoxy)benzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate (PubChem CID 171598063) has the molecular formula C26H32F2IO9S- and a molecular weight of 685.50 g/mol. Its IUPAC name is 1,1-difluoro-2-[[4-[4-iodo-3-(1-methoxy-2,2-dimethylpropoxy)benzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[[4-[4-iodo-3-(1-methoxy-2,2-dimethylpropoxy)benzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate
PubChem CID171598063
Molecular FormulaC26H32F2IO9S-
Molecular Weight685.50 g/mol
Exact Mass685.08
IUPAC Name1,1-difluoro-2-[[4-[4-iodo-3-(1-methoxy-2,2-dimethylpropoxy)benzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate
SMILESCOC(Oc1cc(C(=O)OC2C3CC4CC2CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C3)ccc1I)C(C)(C)C
InChIInChI=1S/C26H33F2IO9S/c1-24(2,3)23(35-4)37-19-9-15(5-6-18(19)29)21(30)38-20-16-7-14-8-17(20)12-25(10-14,11-16)13-36-22(31)26(27,28)39(32,33)34/h5-6,9,14,16-17,20,23H,7-8,10-13H2,1-4H3,(H,32,33,34)/p-1
InChIKeyGHGBDCRQSRHORP-UHFFFAOYSA-M
XLogP4.72
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.50
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-[[4-[4-iodo-3-(1-methoxy-2,2-dimethylpropoxy)benzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[[4-[4-iodo-3-(1-methoxy-2,2-dimethylpropoxy)benzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[[4-[4-iodo-3-(1-methoxy-2,2-dimethylpropoxy)benzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate (CID 171598063) is 1,1-difluoro-2-[[4-[4-iodo-3-(1-methoxy-2,2-dimethylpropoxy)benzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[[4-[4-iodo-3-(1-methoxy-2,2-dimethylpropoxy)benzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[[4-[4-iodo-3-(1-methoxy-2,2-dimethylpropoxy)benzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate is COC(Oc1cc(C(=O)OC2C3CC4CC2CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C3)ccc1I)C(C)(C)C.
What is the InChIKey of 1,1-difluoro-2-[[4-[4-iodo-3-(1-methoxy-2,2-dimethylpropoxy)benzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate?
The InChIKey is GHGBDCRQSRHORP-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H33F2IO9S/c1-24(2,3)23(35-4)37-19-9-15(5-6-18(19)29)21(30)38-20-16-7-14-8-17(20)12-25(10-14,11-16)13-36-22(31)26(27,28)39(32,33)34/h5-6,9,14,16-17,20,23H,7-8,10-13H2,1-4H3,(H,32,33,34)/p-1.
What are the key properties of 1,1-difluoro-2-[[4-[4-iodo-3-(1-methoxy-2,2-dimethylpropoxy)benzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate?
1,1-difluoro-2-[[4-[4-iodo-3-(1-methoxy-2,2-dimethylpropoxy)benzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate has a molecular weight of 685.50 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[4-[4-iodo-3-(1-methoxy-2,2-dimethylpropoxy)benzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate is sourced from PubChem (CID 171598063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).