5-(difluoromethylsulfonyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C9H16F2N2O2S — CID 66243986

IUPAC5-(difluoromethylsulfonyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1S(=O)(=O)C(F)F
InChIInChI=1S/C9H16F2N2O2S/c1-9(2)7-4-12-3-6(7)5-13(9)16(14,15)8(10)11/h6-8,12H,3-5H2,1-2H3
InChIKeyCRBXUORDIXMPJA-UHFFFAOYSA-N
MW254.30 g/mol
LogP0.47
Rot. Bonds2

About 5-(difluoromethylsulfonyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

5-(difluoromethylsulfonyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 66243986) has the molecular formula C9H16F2N2O2S and a molecular weight of 254.30 g/mol. Its IUPAC name is 5-(difluoromethylsulfonyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(difluoromethylsulfonyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID66243986
Molecular FormulaC9H16F2N2O2S
Molecular Weight254.30 g/mol
Exact Mass254.09
IUPAC Name5-(difluoromethylsulfonyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1S(=O)(=O)C(F)F
InChIInChI=1S/C9H16F2N2O2S/c1-9(2)7-4-12-3-6(7)5-13(9)16(14,15)8(10)11/h6-8,12H,3-5H2,1-2H3
InChIKeyCRBXUORDIXMPJA-UHFFFAOYSA-N
XLogP0.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethylsulfonyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(difluoromethylsulfonyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 66243986) is 5-(difluoromethylsulfonyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(difluoromethylsulfonyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(difluoromethylsulfonyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC1(C)C2CNCC2CN1S(=O)(=O)C(F)F.
What is the InChIKey of 5-(difluoromethylsulfonyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is CRBXUORDIXMPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O2S/c1-9(2)7-4-12-3-6(7)5-13(9)16(14,15)8(10)11/h6-8,12H,3-5H2,1-2H3.
What are the key properties of 5-(difluoromethylsulfonyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-(difluoromethylsulfonyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 254.30 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethylsulfonyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66243986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).