3-[(5E,6E)-3,3-difluoro-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid

C13H15F2NO5S — CID 134266435

IUPAC3-[(5E,6E)-3,3-difluoro-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid
SMILESC=C/C=C1/OC(CCC(=O)O)C(F)(F)N(S(=O)O)/C1=C/C=C
InChIInChI=1S/C13H15F2NO5S/c1-3-5-9-10(6-4-2)21-11(7-8-12(17)18)13(14,15)16(9)22(19)20/h3-6,11H,1-2,7-8H2,(H,17,18)(H,19,20)/b9-5+,10-6+
InChIKeySCKXLYFWGJNPRL-NXZHAISVSA-N
MW335.33 g/mol
LogP2.42
Rot. Bonds6

About 3-[(5E,6E)-3,3-difluoro-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid

3-[(5E,6E)-3,3-difluoro-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid (PubChem CID 134266435) has the molecular formula C13H15F2NO5S and a molecular weight of 335.33 g/mol. Its IUPAC name is 3-[(5E,6E)-3,3-difluoro-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5E,6E)-3,3-difluoro-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid
PubChem CID134266435
Molecular FormulaC13H15F2NO5S
Molecular Weight335.33 g/mol
Exact Mass335.06
IUPAC Name3-[(5E,6E)-3,3-difluoro-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid
SMILESC=C/C=C1/OC(CCC(=O)O)C(F)(F)N(S(=O)O)/C1=C/C=C
InChIInChI=1S/C13H15F2NO5S/c1-3-5-9-10(6-4-2)21-11(7-8-12(17)18)13(14,15)16(9)22(19)20/h3-6,11H,1-2,7-8H2,(H,17,18)(H,19,20)/b9-5+,10-6+
InChIKeySCKXLYFWGJNPRL-NXZHAISVSA-N
XLogP2.42
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(5E,6E)-3,3-difluoro-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid 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 3-[(5E,6E)-3,3-difluoro-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid?
The IUPAC name of 3-[(5E,6E)-3,3-difluoro-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid (CID 134266435) is 3-[(5E,6E)-3,3-difluoro-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(5E,6E)-3,3-difluoro-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid?
The canonical SMILES for 3-[(5E,6E)-3,3-difluoro-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid is C=C/C=C1/OC(CCC(=O)O)C(F)(F)N(S(=O)O)/C1=C/C=C.
What is the InChIKey of 3-[(5E,6E)-3,3-difluoro-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid?
The InChIKey is SCKXLYFWGJNPRL-NXZHAISVSA-N. The full InChI is InChI=1S/C13H15F2NO5S/c1-3-5-9-10(6-4-2)21-11(7-8-12(17)18)13(14,15)16(9)22(19)20/h3-6,11H,1-2,7-8H2,(H,17,18)(H,19,20)/b9-5+,10-6+.
What are the key properties of 3-[(5E,6E)-3,3-difluoro-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid?
3-[(5E,6E)-3,3-difluoro-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid has a molecular weight of 335.33 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E,6E)-3,3-difluoro-5,6-bis(prop-2-enylidene)-4-sulfinomorpholin-2-yl]propanoic acid is sourced from PubChem (CID 134266435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).