1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]oxy]-2-oxoethanesulfonate

C19H21F2O5S- — CID 58021655

IUPAC1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]oxy]-2-oxoethanesulfonate
SMILESCc1ccc(C23CC4CC(CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C2)C3)cc1
InChIInChI=1S/C19H22F2O5S/c1-12-2-4-15(5-3-12)17-7-13-6-14(8-17)10-18(9-13,11-17)26-16(22)19(20,21)27(23,24)25/h2-5,13-14H,6-11H2,1H3,(H,23,24,25)/p-1
InChIKeyKWOWFWYEGFTHTR-UHFFFAOYSA-M
MW399.44 g/mol
LogP3.27
Rot. Bonds4

About 1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]oxy]-2-oxoethanesulfonate

1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]oxy]-2-oxoethanesulfonate (PubChem CID 58021655) has the molecular formula C19H21F2O5S- and a molecular weight of 399.44 g/mol. Its IUPAC name is 1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]oxy]-2-oxoethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]oxy]-2-oxoethanesulfonate
PubChem CID58021655
Molecular FormulaC19H21F2O5S-
Molecular Weight399.44 g/mol
Exact Mass399.11
IUPAC Name1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]oxy]-2-oxoethanesulfonate
SMILESCc1ccc(C23CC4CC(CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C2)C3)cc1
InChIInChI=1S/C19H22F2O5S/c1-12-2-4-15(5-3-12)17-7-13-6-14(8-17)10-18(9-13,11-17)26-16(22)19(20,21)27(23,24)25/h2-5,13-14H,6-11H2,1H3,(H,23,24,25)/p-1
InChIKeyKWOWFWYEGFTHTR-UHFFFAOYSA-M
XLogP3.27
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.27
H-Bond Donors ≤ 50
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 1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]oxy]-2-oxoethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]oxy]-2-oxoethanesulfonate (CID 58021655) is 1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]oxy]-2-oxoethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]oxy]-2-oxoethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]oxy]-2-oxoethanesulfonate is Cc1ccc(C23CC4CC(CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C2)C3)cc1.
What is the InChIKey of 1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]oxy]-2-oxoethanesulfonate?
The InChIKey is KWOWFWYEGFTHTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H22F2O5S/c1-12-2-4-15(5-3-12)17-7-13-6-14(8-17)10-18(9-13,11-17)26-16(22)19(20,21)27(23,24)25/h2-5,13-14H,6-11H2,1H3,(H,23,24,25)/p-1.
What are the key properties of 1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]oxy]-2-oxoethanesulfonate?
1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]oxy]-2-oxoethanesulfonate has a molecular weight of 399.44 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]oxy]-2-oxoethanesulfonate is sourced from PubChem (CID 58021655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).