1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C18H20F6N2O5S — CID 135238382

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CN(S(=O)(=O)c1ccccc1)CCO2
InChIInChI=1S/C18H20F6N2O5S/c19-17(20,21)14(18(22,23)24)31-15(27)25-8-6-16(7-9-25)12-26(10-11-30-16)32(28,29)13-4-2-1-3-5-13/h1-5,14H,6-12H2
InChIKeyQEIRKJVKBPWBIP-UHFFFAOYSA-N
MW490.42 g/mol
LogP3.17
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 135238382) has the molecular formula C18H20F6N2O5S and a molecular weight of 490.42 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID135238382
Molecular FormulaC18H20F6N2O5S
Molecular Weight490.42 g/mol
Exact Mass490.10
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CN(S(=O)(=O)c1ccccc1)CCO2
InChIInChI=1S/C18H20F6N2O5S/c19-17(20,21)14(18(22,23)24)31-15(27)25-8-6-16(7-9-25)12-26(10-11-30-16)32(28,29)13-4-2-1-3-5-13/h1-5,14H,6-12H2
InChIKeyQEIRKJVKBPWBIP-UHFFFAOYSA-N
XLogP3.17
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate 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 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 135238382) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CN(S(=O)(=O)c1ccccc1)CCO2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is QEIRKJVKBPWBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6N2O5S/c19-17(20,21)14(18(22,23)24)31-15(27)25-8-6-16(7-9-25)12-26(10-11-30-16)32(28,29)13-4-2-1-3-5-13/h1-5,14H,6-12H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 490.42 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 135238382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).