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

C30H41F2O8S2+ — CID 147877283

IUPAC1,1-difluoro-2-[3-[4-(4-methoxyphenyl)-2,2-dimethyl-3-(1,4-oxathian-4-ium-4-yl)-4-oxobutyl]adamantane-1-carbonyl]oxyethanesulfonic acid
SMILESCOc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)CC23CC4CC(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)O)(C4)C3)cc1
InChIInChI=1S/C30H40F2O8S2/c1-27(2,25(41-10-8-39-9-11-41)24(33)22-4-6-23(38-3)7-5-22)17-28-13-20-12-21(14-28)16-29(15-20,18-28)26(34)40-19-30(31,32)42(35,36)37/h4-7,20-21,25H,8-19H2,1-3H3/p+1
InChIKeyHZTPNMKAVZJYFN-UHFFFAOYSA-O
MW631.78 g/mol
LogP4.92
Rot. Bonds11

About 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

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 (PubChem CID 147877283) has the molecular formula C30H41F2O8S2+ and a molecular weight of 631.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1-difluoro-2-[3-[4-(4-methoxyphenyl)-2,2-dimethyl-3-(1,4-oxathian-4-ium-4-yl)-4-oxobutyl]adamantane-1-carbonyl]oxyethanesulfonic acid
PubChem CID147877283
Molecular FormulaC30H41F2O8S2+
Molecular Weight631.78 g/mol
Exact Mass631.22
IUPAC Name1,1-difluoro-2-[3-[4-(4-methoxyphenyl)-2,2-dimethyl-3-(1,4-oxathian-4-ium-4-yl)-4-oxobutyl]adamantane-1-carbonyl]oxyethanesulfonic acid
SMILESCOc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)CC23CC4CC(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)O)(C4)C3)cc1
InChIInChI=1S/C30H40F2O8S2/c1-27(2,25(41-10-8-39-9-11-41)24(33)22-4-6-23(38-3)7-5-22)17-28-13-20-12-21(14-28)16-29(15-20,18-28)26(34)40-19-30(31,32)42(35,36)37/h4-7,20-21,25H,8-19H2,1-3H3/p+1
InChIKeyHZTPNMKAVZJYFN-UHFFFAOYSA-O
XLogP4.92
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.78
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-ethoxycarbothioylsulfanyl-7-(4-methoxyphenyl)-2-methylsulfonyl-7-oxo-3-[4-(trifluoromethyl)phenyl]heptanoate
CID 135031932
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
[2,2-Difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate
CID 59360525
2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;5-[2-(4-methoxyphenyl)ethyl]-6-oxa-1-thioniabicyclo[3.1.0]hexane
CID 87614196
2-(1-Adamantyl)propan-2-yl 4-(2,2-difluoro-1-methoxyperoxysulfanylethenyl)sulfonyloxybenzoate
CID 89512631
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
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-[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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)CC23CC4CC(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)O)(C4)C3)cc1.
What is the InChIKey of 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?
The InChIKey is HZTPNMKAVZJYFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H40F2O8S2/c1-27(2,25(41-10-8-39-9-11-41)24(33)22-4-6-23(38-3)7-5-22)17-28-13-20-12-21(14-28)16-29(15-20,18-28)26(34)40-19-30(31,32)42(35,36)37/h4-7,20-21,25H,8-19H2,1-3H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 631.78 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147877283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).