2-(4-methylcyclohexanecarbonyl)oxy-3-morpholin-4-ylpropane-1-sulfonate

C15H26NO6S- — CID 153475401

IUPAC2-(4-methylcyclohexanecarbonyl)oxy-3-morpholin-4-ylpropane-1-sulfonate
SMILESCC1CCC(C(=O)OC(CN2CCOCC2)CS(=O)(=O)[O-])CC1
InChIInChI=1S/C15H27NO6S/c1-12-2-4-13(5-3-12)15(17)22-14(11-23(18,19)20)10-16-6-8-21-9-7-16/h12-14H,2-11H2,1H3,(H,18,19,20)/p-1
InChIKeyPQYUEQGCUIAKKR-UHFFFAOYSA-M
MW348.44 g/mol
LogP0.60
Rot. Bonds6

About 2-(4-methylcyclohexanecarbonyl)oxy-3-morpholin-4-ylpropane-1-sulfonate

2-(4-methylcyclohexanecarbonyl)oxy-3-morpholin-4-ylpropane-1-sulfonate (PubChem CID 153475401) has the molecular formula C15H26NO6S- and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-(4-methylcyclohexanecarbonyl)oxy-3-morpholin-4-ylpropane-1-sulfonate.

Molecular Properties

Compound Name2-(4-methylcyclohexanecarbonyl)oxy-3-morpholin-4-ylpropane-1-sulfonate
PubChem CID153475401
Molecular FormulaC15H26NO6S-
Molecular Weight348.44 g/mol
Exact Mass348.15
IUPAC Name2-(4-methylcyclohexanecarbonyl)oxy-3-morpholin-4-ylpropane-1-sulfonate
SMILESCC1CCC(C(=O)OC(CN2CCOCC2)CS(=O)(=O)[O-])CC1
InChIInChI=1S/C15H27NO6S/c1-12-2-4-13(5-3-12)15(17)22-14(11-23(18,19)20)10-16-6-8-21-9-7-16/h12-14H,2-11H2,1H3,(H,18,19,20)/p-1
InChIKeyPQYUEQGCUIAKKR-UHFFFAOYSA-M
XLogP0.60
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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
3-morpholin-4-yl-2-[(E)-non-2-enoyl]oxypropane-1-sulfonate
CID 153475400
2-(1H-indene-1-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonate
CID 153475448
2-[(2-methylpropan-2-yl)oxy]-3-morpholin-4-ylpropane-1-sulfonate
CID 153475374
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040819
2-(2-methoxyethoxymethoxy)-3-morpholin-4-ylpropane-1-sulfonate
CID 153475375
2-hexadecanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040803
2-(9H-fluorene-9-carbonyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040795
2-(3-cyclohexylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040809
2-(4-methoxybutanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040801
1-(1,4,7-dioxazonan-7-yl)butan-2-yl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 58935229
1-morpholin-4-ylhexan-2-yl acetate
CID 22706849

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohexanecarbonyl)oxy-3-morpholin-4-ylpropane-1-sulfonate?
The IUPAC name of 2-(4-methylcyclohexanecarbonyl)oxy-3-morpholin-4-ylpropane-1-sulfonate (CID 153475401) is 2-(4-methylcyclohexanecarbonyl)oxy-3-morpholin-4-ylpropane-1-sulfonate.
What is the SMILES notation for 2-(4-methylcyclohexanecarbonyl)oxy-3-morpholin-4-ylpropane-1-sulfonate?
The canonical SMILES for 2-(4-methylcyclohexanecarbonyl)oxy-3-morpholin-4-ylpropane-1-sulfonate is CC1CCC(C(=O)OC(CN2CCOCC2)CS(=O)(=O)[O-])CC1.
What is the InChIKey of 2-(4-methylcyclohexanecarbonyl)oxy-3-morpholin-4-ylpropane-1-sulfonate?
The InChIKey is PQYUEQGCUIAKKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H27NO6S/c1-12-2-4-13(5-3-12)15(17)22-14(11-23(18,19)20)10-16-6-8-21-9-7-16/h12-14H,2-11H2,1H3,(H,18,19,20)/p-1.
What are the key properties of 2-(4-methylcyclohexanecarbonyl)oxy-3-morpholin-4-ylpropane-1-sulfonate?
2-(4-methylcyclohexanecarbonyl)oxy-3-morpholin-4-ylpropane-1-sulfonate has a molecular weight of 348.44 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohexanecarbonyl)oxy-3-morpholin-4-ylpropane-1-sulfonate is sourced from PubChem (CID 153475401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).