2-[[3-[2-[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]phenyl]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid

C30H37F2NO5S — CID 135157369

IUPAC2-[[3-[2-[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]phenyl]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCN(C)CC(C)(C)c1ccc(-c2ccccc2C23CC4CC(CC(OC(=O)C(F)(F)S(=O)(=O)O)(C4)C2)C3)cc1
InChIInChI=1S/C30H37F2NO5S/c1-27(2,19-33(3)4)23-11-9-22(10-12-23)24-7-5-6-8-25(24)28-14-20-13-21(15-28)17-29(16-20,18-28)38-26(34)30(31,32)39(35,36)37/h5-12,20-21H,13-19H2,1-4H3,(H,35,36,37)
InChIKeyRDYDNJPVKXHRCM-UHFFFAOYSA-N
MW561.69 g/mol
LogP5.81
Rot. Bonds8

About 2-[[3-[2-[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]phenyl]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[[3-[2-[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]phenyl]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 135157369) has the molecular formula C30H37F2NO5S and a molecular weight of 561.69 g/mol. Its IUPAC name is 2-[[3-[2-[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]phenyl]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[[3-[2-[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]phenyl]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID135157369
Molecular FormulaC30H37F2NO5S
Molecular Weight561.69 g/mol
Exact Mass561.24
IUPAC Name2-[[3-[2-[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]phenyl]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCN(C)CC(C)(C)c1ccc(-c2ccccc2C23CC4CC(CC(OC(=O)C(F)(F)S(=O)(=O)O)(C4)C2)C3)cc1
InChIInChI=1S/C30H37F2NO5S/c1-27(2,19-33(3)4)23-11-9-22(10-12-23)24-7-5-6-8-25(24)28-14-20-13-21(15-28)17-29(16-20,18-28)38-26(34)30(31,32)39(35,36)37/h5-12,20-21H,13-19H2,1-4H3,(H,35,36,37)
InChIKeyRDYDNJPVKXHRCM-UHFFFAOYSA-N
XLogP5.81
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]phenyl]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[[3-[2-[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]phenyl]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 135157369) is 2-[[3-[2-[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]phenyl]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[[3-[2-[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]phenyl]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[[3-[2-[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]phenyl]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is CN(C)CC(C)(C)c1ccc(-c2ccccc2C23CC4CC(CC(OC(=O)C(F)(F)S(=O)(=O)O)(C4)C2)C3)cc1.
What is the InChIKey of 2-[[3-[2-[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]phenyl]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is RDYDNJPVKXHRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2NO5S/c1-27(2,19-33(3)4)23-11-9-22(10-12-23)24-7-5-6-8-25(24)28-14-20-13-21(15-28)17-29(16-20,18-28)38-26(34)30(31,32)39(35,36)37/h5-12,20-21H,13-19H2,1-4H3,(H,35,36,37).
What are the key properties of 2-[[3-[2-[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]phenyl]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[[3-[2-[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]phenyl]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 561.69 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]phenyl]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 135157369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).