(5E,6E)-2-(2-carboxyethyl)-3,3-difluoro-5,6-bis(prop-2-enylidene)morpholine-4-sulfinate

C13H14F2NO5S- — CID 134266434

IUPAC(5E,6E)-2-(2-carboxyethyl)-3,3-difluoro-5,6-bis(prop-2-enylidene)morpholine-4-sulfinate
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)/p-1/b9-5+,10-6+
InChIKeySCKXLYFWGJNPRL-NXZHAISVSA-M
MW334.32 g/mol
LogP2.08
Rot. Bonds6

About (5E,6E)-2-(2-carboxyethyl)-3,3-difluoro-5,6-bis(prop-2-enylidene)morpholine-4-sulfinate

(5E,6E)-2-(2-carboxyethyl)-3,3-difluoro-5,6-bis(prop-2-enylidene)morpholine-4-sulfinate (PubChem CID 134266434) has the molecular formula C13H14F2NO5S- and a molecular weight of 334.32 g/mol. Its IUPAC name is (5E,6E)-2-(2-carboxyethyl)-3,3-difluoro-5,6-bis(prop-2-enylidene)morpholine-4-sulfinate.

Molecular Properties

Compound Name(5E,6E)-2-(2-carboxyethyl)-3,3-difluoro-5,6-bis(prop-2-enylidene)morpholine-4-sulfinate
PubChem CID134266434
Molecular FormulaC13H14F2NO5S-
Molecular Weight334.32 g/mol
Exact Mass334.06
IUPAC Name(5E,6E)-2-(2-carboxyethyl)-3,3-difluoro-5,6-bis(prop-2-enylidene)morpholine-4-sulfinate
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)/p-1/b9-5+,10-6+
InChIKeySCKXLYFWGJNPRL-NXZHAISVSA-M
XLogP2.08
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E,6E)-2-(2-carboxyethyl)-3,3-difluoro-5,6-bis(prop-2-enylidene)morpholine-4-sulfinate?
The IUPAC name of (5E,6E)-2-(2-carboxyethyl)-3,3-difluoro-5,6-bis(prop-2-enylidene)morpholine-4-sulfinate (CID 134266434) is (5E,6E)-2-(2-carboxyethyl)-3,3-difluoro-5,6-bis(prop-2-enylidene)morpholine-4-sulfinate.
What is the SMILES notation for (5E,6E)-2-(2-carboxyethyl)-3,3-difluoro-5,6-bis(prop-2-enylidene)morpholine-4-sulfinate?
The canonical SMILES for (5E,6E)-2-(2-carboxyethyl)-3,3-difluoro-5,6-bis(prop-2-enylidene)morpholine-4-sulfinate 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 (5E,6E)-2-(2-carboxyethyl)-3,3-difluoro-5,6-bis(prop-2-enylidene)morpholine-4-sulfinate?
The InChIKey is SCKXLYFWGJNPRL-NXZHAISVSA-M. 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)/p-1/b9-5+,10-6+.
What are the key properties of (5E,6E)-2-(2-carboxyethyl)-3,3-difluoro-5,6-bis(prop-2-enylidene)morpholine-4-sulfinate?
(5E,6E)-2-(2-carboxyethyl)-3,3-difluoro-5,6-bis(prop-2-enylidene)morpholine-4-sulfinate has a molecular weight of 334.32 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,6E)-2-(2-carboxyethyl)-3,3-difluoro-5,6-bis(prop-2-enylidene)morpholine-4-sulfinate is sourced from PubChem (CID 134266434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).