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

C13H16NO5S- — CID 134266427

IUPAC(2E,3E,6S)-6-(2-carboxyethyl)-2,3-bis(prop-2-enylidene)morpholine-4-sulfinate
SMILESC=C/C=C1/O[C@@H](CCC(=O)O)CN(S(=O)[O-])/C1=C/C=C
InChIInChI=1S/C13H17NO5S/c1-3-5-11-12(6-4-2)19-10(7-8-13(15)16)9-14(11)20(17)18/h3-6,10H,1-2,7-9H2,(H,15,16)(H,17,18)/p-1/b11-5+,12-6+/t10-/m0/s1
InChIKeyUFQXWDXNXHKGKZ-MWZJUMHQSA-M
MW298.34 g/mol
LogP1.49
Rot. Bonds6

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

(2E,3E,6S)-6-(2-carboxyethyl)-2,3-bis(prop-2-enylidene)morpholine-4-sulfinate (PubChem CID 134266427) has the molecular formula C13H16NO5S- and a molecular weight of 298.34 g/mol. Its IUPAC name is (2E,3E,6S)-6-(2-carboxyethyl)-2,3-bis(prop-2-enylidene)morpholine-4-sulfinate.

Molecular Properties

Compound Name(2E,3E,6S)-6-(2-carboxyethyl)-2,3-bis(prop-2-enylidene)morpholine-4-sulfinate
PubChem CID134266427
Molecular FormulaC13H16NO5S-
Molecular Weight298.34 g/mol
Exact Mass298.08
IUPAC Name(2E,3E,6S)-6-(2-carboxyethyl)-2,3-bis(prop-2-enylidene)morpholine-4-sulfinate
SMILESC=C/C=C1/O[C@@H](CCC(=O)O)CN(S(=O)[O-])/C1=C/C=C
InChIInChI=1S/C13H17NO5S/c1-3-5-11-12(6-4-2)19-10(7-8-13(15)16)9-14(11)20(17)18/h3-6,10H,1-2,7-9H2,(H,15,16)(H,17,18)/p-1/b11-5+,12-6+/t10-/m0/s1
InChIKeyUFQXWDXNXHKGKZ-MWZJUMHQSA-M
XLogP1.49
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,3E,6S)-6-(2-carboxyethyl)-2,3-bis(prop-2-enylidene)morpholine-4-sulfinate?
The IUPAC name of (2E,3E,6S)-6-(2-carboxyethyl)-2,3-bis(prop-2-enylidene)morpholine-4-sulfinate (CID 134266427) is (2E,3E,6S)-6-(2-carboxyethyl)-2,3-bis(prop-2-enylidene)morpholine-4-sulfinate.
What is the SMILES notation for (2E,3E,6S)-6-(2-carboxyethyl)-2,3-bis(prop-2-enylidene)morpholine-4-sulfinate?
The canonical SMILES for (2E,3E,6S)-6-(2-carboxyethyl)-2,3-bis(prop-2-enylidene)morpholine-4-sulfinate is C=C/C=C1/O[C@@H](CCC(=O)O)CN(S(=O)[O-])/C1=C/C=C.
What is the InChIKey of (2E,3E,6S)-6-(2-carboxyethyl)-2,3-bis(prop-2-enylidene)morpholine-4-sulfinate?
The InChIKey is UFQXWDXNXHKGKZ-MWZJUMHQSA-M. The full InChI is InChI=1S/C13H17NO5S/c1-3-5-11-12(6-4-2)19-10(7-8-13(15)16)9-14(11)20(17)18/h3-6,10H,1-2,7-9H2,(H,15,16)(H,17,18)/p-1/b11-5+,12-6+/t10-/m0/s1.
What are the key properties of (2E,3E,6S)-6-(2-carboxyethyl)-2,3-bis(prop-2-enylidene)morpholine-4-sulfinate?
(2E,3E,6S)-6-(2-carboxyethyl)-2,3-bis(prop-2-enylidene)morpholine-4-sulfinate has a molecular weight of 298.34 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E,6S)-6-(2-carboxyethyl)-2,3-bis(prop-2-enylidene)morpholine-4-sulfinate is sourced from PubChem (CID 134266427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).