5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde

C14H14F2N2O3S — CID 138637365

IUPAC5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
SMILESO=CN1CC2=C(C1)CN(S(=O)c1ccc(OC(F)F)cc1)C2
InChIInChI=1S/C14H14F2N2O3S/c15-14(16)21-12-1-3-13(4-2-12)22(20)18-7-10-5-17(9-19)6-11(10)8-18/h1-4,9,14H,5-8H2
InChIKeyIRXXKNQKCNFMSA-UHFFFAOYSA-N
MW328.34 g/mol
LogP1.39
Rot. Bonds5

About 5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde

5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde (PubChem CID 138637365) has the molecular formula C14H14F2N2O3S and a molecular weight of 328.34 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
PubChem CID138637365
Molecular FormulaC14H14F2N2O3S
Molecular Weight328.34 g/mol
Exact Mass328.07
IUPAC Name5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
SMILESO=CN1CC2=C(C1)CN(S(=O)c1ccc(OC(F)F)cc1)C2
InChIInChI=1S/C14H14F2N2O3S/c15-14(16)21-12-1-3-13(4-2-12)22(20)18-7-10-5-17(9-19)6-11(10)8-18/h1-4,9,14H,5-8H2
InChIKeyIRXXKNQKCNFMSA-UHFFFAOYSA-N
XLogP1.39
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde?
The IUPAC name of 5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde (CID 138637365) is 5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde?
The canonical SMILES for 5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde is O=CN1CC2=C(C1)CN(S(=O)c1ccc(OC(F)F)cc1)C2.
What is the InChIKey of 5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde?
The InChIKey is IRXXKNQKCNFMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O3S/c15-14(16)21-12-1-3-13(4-2-12)22(20)18-7-10-5-17(9-19)6-11(10)8-18/h1-4,9,14H,5-8H2.
What are the key properties of 5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde?
5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde has a molecular weight of 328.34 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde is sourced from PubChem (CID 138637365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).