3-(3-azaspiro[5.5]undecan-3-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfinic acid

C15H28FNO4S2 — CID 90320479

IUPAC3-(3-azaspiro[5.5]undecan-3-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfinic acid
SMILESCC(C)(S(=O)O)C(C)(F)S(=O)(=O)N1CCC2(CCCCC2)CC1
InChIInChI=1S/C15H28FNO4S2/c1-13(2,22(18)19)14(3,16)23(20,21)17-11-9-15(10-12-17)7-5-4-6-8-15/h4-12H2,1-3H3,(H,18,19)
InChIKeyIMBZGPGIEQOTKE-UHFFFAOYSA-N
MW369.52 g/mol
LogP3.05
Rot. Bonds4

About 3-(3-azaspiro[5.5]undecan-3-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfinic acid

3-(3-azaspiro[5.5]undecan-3-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfinic acid (PubChem CID 90320479) has the molecular formula C15H28FNO4S2 and a molecular weight of 369.52 g/mol. Its IUPAC name is 3-(3-azaspiro[5.5]undecan-3-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfinic acid.

Molecular Properties

Compound Name3-(3-azaspiro[5.5]undecan-3-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfinic acid
PubChem CID90320479
Molecular FormulaC15H28FNO4S2
Molecular Weight369.52 g/mol
Exact Mass369.14
IUPAC Name3-(3-azaspiro[5.5]undecan-3-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfinic acid
SMILESCC(C)(S(=O)O)C(C)(F)S(=O)(=O)N1CCC2(CCCCC2)CC1
InChIInChI=1S/C15H28FNO4S2/c1-13(2,22(18)19)14(3,16)23(20,21)17-11-9-15(10-12-17)7-5-4-6-8-15/h4-12H2,1-3H3,(H,18,19)
InChIKeyIMBZGPGIEQOTKE-UHFFFAOYSA-N
XLogP3.05
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.52
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,1-Difluoroethylsulfonyl)-3-azaspiro[5.5]undecane
CID 58122717
3-[Difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane
CID 58962087
3-[Difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane
CID 58962088
3-(1,1,2,2,3,3-Hexafluorobutylsulfonyl)-3-azaspiro[5.5]undecane
CID 88916719
3-Ethyl-4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid
CID 89153447
5-(3-Azaspiro[5.5]undecan-3-ylsulfonyl)-3-ethyl-4,4-difluorohexane-3-sulfonic acid
CID 89153500
3-(4-Cyclohexylpiperidin-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 118636697
4-[(4a-Methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)sulfonyl]-2,3,3,4,4-pentafluorobutane-2-sulfonic acid
CID 123981034
3-(1,1,2,2,3,3-Hexafluoropropylsulfonyl)-3-azaspiro[5.5]undecane
CID 126638169
3-Propan-2-ylsulfonyl-3-azaspiro[5.5]undecane
CID 62865487
3-Ethyl-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid
CID 89153430
3-(3-Azaspiro[5.5]undecan-3-ylsulfonyl)-2,3-dimethylbutane-2-sulfonic acid
CID 117913764

Frequently Asked Questions

What is the IUPAC name of 3-(3-azaspiro[5.5]undecan-3-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfinic acid?
The IUPAC name of 3-(3-azaspiro[5.5]undecan-3-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfinic acid (CID 90320479) is 3-(3-azaspiro[5.5]undecan-3-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfinic acid.
What is the SMILES notation for 3-(3-azaspiro[5.5]undecan-3-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfinic acid?
The canonical SMILES for 3-(3-azaspiro[5.5]undecan-3-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfinic acid is CC(C)(S(=O)O)C(C)(F)S(=O)(=O)N1CCC2(CCCCC2)CC1.
What is the InChIKey of 3-(3-azaspiro[5.5]undecan-3-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfinic acid?
The InChIKey is IMBZGPGIEQOTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28FNO4S2/c1-13(2,22(18)19)14(3,16)23(20,21)17-11-9-15(10-12-17)7-5-4-6-8-15/h4-12H2,1-3H3,(H,18,19).
What are the key properties of 3-(3-azaspiro[5.5]undecan-3-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfinic acid?
3-(3-azaspiro[5.5]undecan-3-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfinic acid has a molecular weight of 369.52 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-azaspiro[5.5]undecan-3-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfinic acid is sourced from PubChem (CID 90320479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).