1-fluoro-3-[methylsulfonyl(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]sulfonyladamantane

C14H18F6O6S3 — CID 59584373

IUPAC1-fluoro-3-[methylsulfonyl(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]sulfonyladamantane
SMILESCS(=O)(=O)C(S(=O)(=O)C12CC3CC(CC(F)(C3)C1)C2)S(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H18F6O6S3/c1-27(21,22)10(29(25,26)14(19,20)13(16,17)18)28(23,24)12-5-8-2-9(6-12)4-11(15,3-8)7-12/h8-10H,2-7H2,1H3
InChIKeyKCVCUTXYLKVUJZ-UHFFFAOYSA-N
MW492.48 g/mol
LogP2.36
Rot. Bonds5

About 1-fluoro-3-[methylsulfonyl(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]sulfonyladamantane

1-fluoro-3-[methylsulfonyl(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]sulfonyladamantane (PubChem CID 59584373) has the molecular formula C14H18F6O6S3 and a molecular weight of 492.48 g/mol. Its IUPAC name is 1-fluoro-3-[methylsulfonyl(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]sulfonyladamantane.

Molecular Properties

Compound Name1-fluoro-3-[methylsulfonyl(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]sulfonyladamantane
PubChem CID59584373
Molecular FormulaC14H18F6O6S3
Molecular Weight492.48 g/mol
Exact Mass492.02
IUPAC Name1-fluoro-3-[methylsulfonyl(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]sulfonyladamantane
SMILESCS(=O)(=O)C(S(=O)(=O)C12CC3CC(CC(F)(C3)C1)C2)S(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H18F6O6S3/c1-27(21,22)10(29(25,26)14(19,20)13(16,17)18)28(23,24)12-5-8-2-9(6-12)4-11(15,3-8)7-12/h8-10H,2-7H2,1H3
InChIKeyKCVCUTXYLKVUJZ-UHFFFAOYSA-N
XLogP2.36
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[methylsulfonyl(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]sulfonyladamantane?
The IUPAC name of 1-fluoro-3-[methylsulfonyl(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]sulfonyladamantane (CID 59584373) is 1-fluoro-3-[methylsulfonyl(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]sulfonyladamantane.
What is the SMILES notation for 1-fluoro-3-[methylsulfonyl(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]sulfonyladamantane?
The canonical SMILES for 1-fluoro-3-[methylsulfonyl(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]sulfonyladamantane is CS(=O)(=O)C(S(=O)(=O)C12CC3CC(CC(F)(C3)C1)C2)S(=O)(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-fluoro-3-[methylsulfonyl(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]sulfonyladamantane?
The InChIKey is KCVCUTXYLKVUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6O6S3/c1-27(21,22)10(29(25,26)14(19,20)13(16,17)18)28(23,24)12-5-8-2-9(6-12)4-11(15,3-8)7-12/h8-10H,2-7H2,1H3.
What are the key properties of 1-fluoro-3-[methylsulfonyl(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]sulfonyladamantane?
1-fluoro-3-[methylsulfonyl(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]sulfonyladamantane has a molecular weight of 492.48 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[methylsulfonyl(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]sulfonyladamantane is sourced from PubChem (CID 59584373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).