3-morpholin-4-yl-2-[(E)-non-2-enoyl]oxypropane-1-sulfonate

C16H28NO6S- — CID 153475400

IUPAC3-morpholin-4-yl-2-[(E)-non-2-enoyl]oxypropane-1-sulfonate
SMILESCCCCCC/C=C/C(=O)OC(CN1CCOCC1)CS(=O)(=O)[O-]
InChIInChI=1S/C16H29NO6S/c1-2-3-4-5-6-7-8-16(18)23-15(14-24(19,20)21)13-17-9-11-22-12-10-17/h7-8,15H,2-6,9-14H2,1H3,(H,19,20,21)/p-1/b8-7+
InChIKeyHTOFXCUJNBHANK-BQYQJAHWSA-M
MW362.47 g/mol
LogP1.30
Rot. Bonds11

About 3-morpholin-4-yl-2-[(E)-non-2-enoyl]oxypropane-1-sulfonate

3-morpholin-4-yl-2-[(E)-non-2-enoyl]oxypropane-1-sulfonate (PubChem CID 153475400) has the molecular formula C16H28NO6S- and a molecular weight of 362.47 g/mol. Its IUPAC name is 3-morpholin-4-yl-2-[(E)-non-2-enoyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name3-morpholin-4-yl-2-[(E)-non-2-enoyl]oxypropane-1-sulfonate
PubChem CID153475400
Molecular FormulaC16H28NO6S-
Molecular Weight362.47 g/mol
Exact Mass362.16
IUPAC Name3-morpholin-4-yl-2-[(E)-non-2-enoyl]oxypropane-1-sulfonate
SMILESCCCCCC/C=C/C(=O)OC(CN1CCOCC1)CS(=O)(=O)[O-]
InChIInChI=1S/C16H29NO6S/c1-2-3-4-5-6-7-8-16(18)23-15(14-24(19,20)21)13-17-9-11-22-12-10-17/h7-8,15H,2-6,9-14H2,1H3,(H,19,20,21)/p-1/b8-7+
InChIKeyHTOFXCUJNBHANK-BQYQJAHWSA-M
XLogP1.30
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-morpholin-4-yl-2-prop-2-enoyloxypropane-1-sulfonate
CID 153475395
2-(4-methylcyclohexanecarbonyl)oxy-3-morpholin-4-ylpropane-1-sulfonate
CID 153475401
2-hexadecanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040803
2-decoxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040794
2-[(2-methylpropan-2-yl)oxy]-3-morpholin-4-ylpropane-1-sulfonate
CID 153475374
1-hydroxypropyl undec-2-enoate
CID 176894989
undec-2-enoyl undec-2-enoate
CID 54428963
1-morpholin-4-ylhexan-2-yl acetate
CID 22706849
2-(1H-indene-1-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonate
CID 153475448
4-O-[(2S)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 122436425
4-[(Z)-non-2-enyl]morpholine
CID 101051916
3-[(E)-octadec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 131800913

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-2-[(E)-non-2-enoyl]oxypropane-1-sulfonate?
The IUPAC name of 3-morpholin-4-yl-2-[(E)-non-2-enoyl]oxypropane-1-sulfonate (CID 153475400) is 3-morpholin-4-yl-2-[(E)-non-2-enoyl]oxypropane-1-sulfonate.
What is the SMILES notation for 3-morpholin-4-yl-2-[(E)-non-2-enoyl]oxypropane-1-sulfonate?
The canonical SMILES for 3-morpholin-4-yl-2-[(E)-non-2-enoyl]oxypropane-1-sulfonate is CCCCCC/C=C/C(=O)OC(CN1CCOCC1)CS(=O)(=O)[O-].
What is the InChIKey of 3-morpholin-4-yl-2-[(E)-non-2-enoyl]oxypropane-1-sulfonate?
The InChIKey is HTOFXCUJNBHANK-BQYQJAHWSA-M. The full InChI is InChI=1S/C16H29NO6S/c1-2-3-4-5-6-7-8-16(18)23-15(14-24(19,20)21)13-17-9-11-22-12-10-17/h7-8,15H,2-6,9-14H2,1H3,(H,19,20,21)/p-1/b8-7+.
What are the key properties of 3-morpholin-4-yl-2-[(E)-non-2-enoyl]oxypropane-1-sulfonate?
3-morpholin-4-yl-2-[(E)-non-2-enoyl]oxypropane-1-sulfonate has a molecular weight of 362.47 g/mol, XLogP of 1.30, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-2-[(E)-non-2-enoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 153475400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).