1-fluoro-3-[phenyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane

C18H19F4O4S2- — CID 59584380

IUPAC1-fluoro-3-[phenyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane
SMILESO=S(=O)([C-](c1ccccc1)S(=O)(=O)C12CC3CC(CC(F)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C18H19F4O4S2/c19-16-7-12-6-13(8-16)10-17(9-12,11-16)27(23,24)15(14-4-2-1-3-5-14)28(25,26)18(20,21)22/h1-5,12-13H,6-11H2/q-1
InChIKeyBBVZUQAPORVORP-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.93
Rot. Bonds4

About 1-fluoro-3-[phenyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane

1-fluoro-3-[phenyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane (PubChem CID 59584380) has the molecular formula C18H19F4O4S2- and a molecular weight of 439.47 g/mol. Its IUPAC name is 1-fluoro-3-[phenyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane.

Molecular Properties

Compound Name1-fluoro-3-[phenyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane
PubChem CID59584380
Molecular FormulaC18H19F4O4S2-
Molecular Weight439.47 g/mol
Exact Mass439.07
IUPAC Name1-fluoro-3-[phenyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane
SMILESO=S(=O)([C-](c1ccccc1)S(=O)(=O)C12CC3CC(CC(F)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C18H19F4O4S2/c19-16-7-12-6-13(8-16)10-17(9-12,11-16)27(23,24)15(14-4-2-1-3-5-14)28(25,26)18(20,21)22/h1-5,12-13H,6-11H2/q-1
InChIKeyBBVZUQAPORVORP-UHFFFAOYSA-N
XLogP3.93
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[phenyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane?
The IUPAC name of 1-fluoro-3-[phenyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane (CID 59584380) is 1-fluoro-3-[phenyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane.
What is the SMILES notation for 1-fluoro-3-[phenyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane?
The canonical SMILES for 1-fluoro-3-[phenyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane is O=S(=O)([C-](c1ccccc1)S(=O)(=O)C12CC3CC(CC(F)(C3)C1)C2)C(F)(F)F.
What is the InChIKey of 1-fluoro-3-[phenyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane?
The InChIKey is BBVZUQAPORVORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4O4S2/c19-16-7-12-6-13(8-16)10-17(9-12,11-16)27(23,24)15(14-4-2-1-3-5-14)28(25,26)18(20,21)22/h1-5,12-13H,6-11H2/q-1.
What are the key properties of 1-fluoro-3-[phenyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane?
1-fluoro-3-[phenyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane has a molecular weight of 439.47 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[phenyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane is sourced from PubChem (CID 59584380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).