2-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid

C32H44F2O8S2 — CID 123249492

IUPAC2-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid
SMILESCC(C)(CC1C2CC3CC1CC(C(=O)OCC(F)(F)S(=O)(=O)O)(C3)C2)C(C(=O)c1ccc2c(c1)CCO2)S1(C)CCOCC1
InChIInChI=1S/C32H44F2O8S2/c1-30(2,28(43(3)10-8-40-9-11-43)27(35)22-4-5-26-21(14-22)6-7-41-26)18-25-23-12-20-13-24(25)17-31(15-20,16-23)29(36)42-19-32(33,34)44(37,38)39/h4-5,14,20,23-25,28H,6-13,15-19H2,1-3H3,(H,37,38,39)
InChIKeyOMLGHYMEYXYTJN-UHFFFAOYSA-N
MW658.83 g/mol
LogP5.52
Rot. Bonds10

About 2-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid

2-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 123249492) has the molecular formula C32H44F2O8S2 and a molecular weight of 658.83 g/mol. Its IUPAC name is 2-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid
PubChem CID123249492
Molecular FormulaC32H44F2O8S2
Molecular Weight658.83 g/mol
Exact Mass658.24
IUPAC Name2-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid
SMILESCC(C)(CC1C2CC3CC1CC(C(=O)OCC(F)(F)S(=O)(=O)O)(C3)C2)C(C(=O)c1ccc2c(c1)CCO2)S1(C)CCOCC1
InChIInChI=1S/C32H44F2O8S2/c1-30(2,28(43(3)10-8-40-9-11-43)27(35)22-4-5-26-21(14-22)6-7-41-26)18-25-23-12-20-13-24(25)17-31(15-20,16-23)29(36)42-19-32(33,34)44(37,38)39/h4-5,14,20,23-25,28H,6-13,15-19H2,1-3H3,(H,37,38,39)
InChIKeyOMLGHYMEYXYTJN-UHFFFAOYSA-N
XLogP5.52
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.83
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]propane-1-sulfonic acid
CID 58693252
4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]butane-1-sulfonic acid
CID 58693253
3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]sulfanylpropane-1-sulfonic acid
CID 58693264
3-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylphenoxy]propane-1-sulfonic acid
CID 59729839
(3R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,1-dioxothiolane-3-carboxylic acid
CID 130184726
2-[4-[3-(2,3-Dihydro-1-benzofuran-5-carbonyl)-2,2-dimethyl-7-propoxyheptyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 138509551
1-[4-(1-Adamantylmethoxy)-5-ethyl-2-fluorophenyl]-2-methylsulfonylethanone
CID 146826577
1-[5-Cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorophenyl]-2-methylsulfonylethanone
CID 146951004
1,1-Difluoro-2-[3-[4-(4-methoxyphenyl)-2,2-dimethyl-3-(1,4-oxathian-4-ium-4-yl)-4-oxobutyl]adamantane-1-carbonyl]oxyethanesulfonic acid
CID 147877283
1,1-Difluoro-2-[4-[2-(2-methylbutan-2-yl)-5-[2-methyl-2-(1,4-oxathian-4-ium-4-yl)propanoyl]phenyl]naphthalen-2-yl]oxy-2-oxoethanesulfonic acid
CID 147961249
1-[4-(1-Adamantylmethoxy)-2-fluoro-5-methylphenyl]-2-methylsulfonylethanone
CID 148038296
1-[4-(1-Adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-tert-butylsulfonylethanone
CID 148111283

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid (CID 123249492) is 2-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid is CC(C)(CC1C2CC3CC1CC(C(=O)OCC(F)(F)S(=O)(=O)O)(C3)C2)C(C(=O)c1ccc2c(c1)CCO2)S1(C)CCOCC1.
What is the InChIKey of 2-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid?
The InChIKey is OMLGHYMEYXYTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F2O8S2/c1-30(2,28(43(3)10-8-40-9-11-43)27(35)22-4-5-26-21(14-22)6-7-41-26)18-25-23-12-20-13-24(25)17-31(15-20,16-23)29(36)42-19-32(33,34)44(37,38)39/h4-5,14,20,23-25,28H,6-13,15-19H2,1-3H3,(H,37,38,39).
What are the key properties of 2-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid?
2-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 658.83 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethyl-3-(4-methyl-1,4-oxathian-4-yl)-4-oxobutyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 123249492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).