1,1,1,3,3,3-hexafluoropropan-2-yl 1-methylsulfonylpiperidine-4-carboxylate

C10H13F6NO4S — CID 90131005

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 1-methylsulfonylpiperidine-4-carboxylate
SMILESCS(=O)(=O)N1CCC(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C10H13F6NO4S/c1-22(19,20)17-4-2-6(3-5-17)7(18)21-8(9(11,12)13)10(14,15)16/h6,8H,2-5H2,1H3
InChIKeyNIWAUZPMLMLTLH-UHFFFAOYSA-N
MW357.27 g/mol
LogP1.69
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 1-methylsulfonylpiperidine-4-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 1-methylsulfonylpiperidine-4-carboxylate (PubChem CID 90131005) has the molecular formula C10H13F6NO4S and a molecular weight of 357.27 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-methylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 1-methylsulfonylpiperidine-4-carboxylate
PubChem CID90131005
Molecular FormulaC10H13F6NO4S
Molecular Weight357.27 g/mol
Exact Mass357.05
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 1-methylsulfonylpiperidine-4-carboxylate
SMILESCS(=O)(=O)N1CCC(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C10H13F6NO4S/c1-22(19,20)17-4-2-6(3-5-17)7(18)21-8(9(11,12)13)10(14,15)16/h6,8H,2-5H2,1H3
InChIKeyNIWAUZPMLMLTLH-UHFFFAOYSA-N
XLogP1.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 1-(methylsulfonyl)-4-piperidinecarboxylate
CID 2763709
Ethyl 1-(methylsulfonyl)piperidine-4-carboxylate
CID 669104
Sodium ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527738
Ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527739
Sodium 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527745
1,1,1,3,3,3-Hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527746
1,1,1,3,3,3-Hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine-4-carboxylate
CID 58527761
Ethyl 1-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonylpiperidine-4-carboxylate
CID 88875286
2,2,3,3,3-Pentafluoropropyl 1-methylsulfonylpiperidine-4-carboxylate
CID 90131045
3,3,3-Trifluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid
CID 129061709
1,1,3,3,3-Pentafluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid
CID 129070595
1,1-Difluoro-2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid
CID 129070696

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-methylsulfonylpiperidine-4-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-methylsulfonylpiperidine-4-carboxylate (CID 90131005) is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-methylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-methylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-methylsulfonylpiperidine-4-carboxylate is CS(=O)(=O)N1CCC(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-methylsulfonylpiperidine-4-carboxylate?
The InChIKey is NIWAUZPMLMLTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F6NO4S/c1-22(19,20)17-4-2-6(3-5-17)7(18)21-8(9(11,12)13)10(14,15)16/h6,8H,2-5H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-methylsulfonylpiperidine-4-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 1-methylsulfonylpiperidine-4-carboxylate has a molecular weight of 357.27 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-methylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 90131005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).