(2E,3E,6R)-6-carboxy-2,3-bis(prop-2-enylidene)morpholine-4-sulfinate

C11H12NO5S- — CID 134266436

IUPAC(2E,3E,6R)-6-carboxy-2,3-bis(prop-2-enylidene)morpholine-4-sulfinate
SMILESC=C/C=C1/O[C@@H](C(=O)O)CN(S(=O)[O-])/C1=C/C=C
InChIInChI=1S/C11H13NO5S/c1-3-5-8-9(6-4-2)17-10(11(13)14)7-12(8)18(15)16/h3-6,10H,1-2,7H2,(H,13,14)(H,15,16)/p-1/b8-5+,9-6+/t10-/m1/s1
InChIKeyMIOQNKLDPBTWDF-ZVMXJLBNSA-M
MW270.29 g/mol
LogP0.71
Rot. Bonds4

About (2E,3E,6R)-6-carboxy-2,3-bis(prop-2-enylidene)morpholine-4-sulfinate

(2E,3E,6R)-6-carboxy-2,3-bis(prop-2-enylidene)morpholine-4-sulfinate (PubChem CID 134266436) has the molecular formula C11H12NO5S- and a molecular weight of 270.29 g/mol. Its IUPAC name is (2E,3E,6R)-6-carboxy-2,3-bis(prop-2-enylidene)morpholine-4-sulfinate.

Molecular Properties

Compound Name(2E,3E,6R)-6-carboxy-2,3-bis(prop-2-enylidene)morpholine-4-sulfinate
PubChem CID134266436
Molecular FormulaC11H12NO5S-
Molecular Weight270.29 g/mol
Exact Mass270.04
IUPAC Name(2E,3E,6R)-6-carboxy-2,3-bis(prop-2-enylidene)morpholine-4-sulfinate
SMILESC=C/C=C1/O[C@@H](C(=O)O)CN(S(=O)[O-])/C1=C/C=C
InChIInChI=1S/C11H13NO5S/c1-3-5-8-9(6-4-2)17-10(11(13)14)7-12(8)18(15)16/h3-6,10H,1-2,7H2,(H,13,14)(H,15,16)/p-1/b8-5+,9-6+/t10-/m1/s1
InChIKeyMIOQNKLDPBTWDF-ZVMXJLBNSA-M
XLogP0.71
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,5E,6E)-5,6-bis(prop-2-enylidene)-4-sulfinomorpholine-2-carboxylic acid
CID 134266437

Frequently Asked Questions

What is the IUPAC name of (2E,3E,6R)-6-carboxy-2,3-bis(prop-2-enylidene)morpholine-4-sulfinate?
The IUPAC name of (2E,3E,6R)-6-carboxy-2,3-bis(prop-2-enylidene)morpholine-4-sulfinate (CID 134266436) is (2E,3E,6R)-6-carboxy-2,3-bis(prop-2-enylidene)morpholine-4-sulfinate.
What is the SMILES notation for (2E,3E,6R)-6-carboxy-2,3-bis(prop-2-enylidene)morpholine-4-sulfinate?
The canonical SMILES for (2E,3E,6R)-6-carboxy-2,3-bis(prop-2-enylidene)morpholine-4-sulfinate is C=C/C=C1/O[C@@H](C(=O)O)CN(S(=O)[O-])/C1=C/C=C.
What is the InChIKey of (2E,3E,6R)-6-carboxy-2,3-bis(prop-2-enylidene)morpholine-4-sulfinate?
The InChIKey is MIOQNKLDPBTWDF-ZVMXJLBNSA-M. The full InChI is InChI=1S/C11H13NO5S/c1-3-5-8-9(6-4-2)17-10(11(13)14)7-12(8)18(15)16/h3-6,10H,1-2,7H2,(H,13,14)(H,15,16)/p-1/b8-5+,9-6+/t10-/m1/s1.
What are the key properties of (2E,3E,6R)-6-carboxy-2,3-bis(prop-2-enylidene)morpholine-4-sulfinate?
(2E,3E,6R)-6-carboxy-2,3-bis(prop-2-enylidene)morpholine-4-sulfinate has a molecular weight of 270.29 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E,6R)-6-carboxy-2,3-bis(prop-2-enylidene)morpholine-4-sulfinate is sourced from PubChem (CID 134266436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).