1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane

C17H20F10O6S3 — CID 59584361

IUPAC1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane
SMILESCS(=O)(=O)C(S(=O)(=O)CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)C12CC3CC(CC(F)(C3)C1)C2
InChIInChI=1S/C17H20F10O6S3/c1-34(28,29)11(35(30,31)8-14(15(19,20)21,16(22,23)24)17(25,26)27)36(32,33)13-5-9-2-10(6-13)4-12(18,3-9)7-13/h9-11H,2-8H2,1H3
InChIKeyXIIIXTDXLVKRFY-UHFFFAOYSA-N
MW606.52 g/mol
LogP3.88
Rot. Bonds6

About 1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane

1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane (PubChem CID 59584361) has the molecular formula C17H20F10O6S3 and a molecular weight of 606.52 g/mol. Its IUPAC name is 1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane.

Molecular Properties

Compound Name1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane
PubChem CID59584361
Molecular FormulaC17H20F10O6S3
Molecular Weight606.52 g/mol
Exact Mass606.03
IUPAC Name1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane
SMILESCS(=O)(=O)C(S(=O)(=O)CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)C12CC3CC(CC(F)(C3)C1)C2
InChIInChI=1S/C17H20F10O6S3/c1-34(28,29)11(35(30,31)8-14(15(19,20)21,16(22,23)24)17(25,26)27)36(32,33)13-5-9-2-10(6-13)4-12(18,3-9)7-13/h9-11H,2-8H2,1H3
InChIKeyXIIIXTDXLVKRFY-UHFFFAOYSA-N
XLogP3.88
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.52
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane?
The IUPAC name of 1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane (CID 59584361) is 1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane.
What is the SMILES notation for 1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane?
The canonical SMILES for 1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane is CS(=O)(=O)C(S(=O)(=O)CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)C12CC3CC(CC(F)(C3)C1)C2.
What is the InChIKey of 1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane?
The InChIKey is XIIIXTDXLVKRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F10O6S3/c1-34(28,29)11(35(30,31)8-14(15(19,20)21,16(22,23)24)17(25,26)27)36(32,33)13-5-9-2-10(6-13)4-12(18,3-9)7-13/h9-11H,2-8H2,1H3.
What are the key properties of 1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane?
1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane has a molecular weight of 606.52 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane is sourced from PubChem (CID 59584361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).