3-morpholin-4-ylpropane-1-sulfonate

C7H14NO4S- — CID 3830057

IUPAC3-morpholin-4-ylpropane-1-sulfonate
SMILESO=S(=O)([O-])CCCN1CCOCC1
InChIInChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)/p-1
InChIKeyDVLFYONBTKHTER-UHFFFAOYSA-M
MW208.26 g/mol
LogP-0.75
Rot. Bonds4

About 3-morpholin-4-ylpropane-1-sulfonate

3-morpholin-4-ylpropane-1-sulfonate (PubChem CID 3830057) has the molecular formula C7H14NO4S- and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-morpholin-4-ylpropane-1-sulfonate.

Molecular Properties

Compound Name3-morpholin-4-ylpropane-1-sulfonate
PubChem CID3830057
Molecular FormulaC7H14NO4S-
Molecular Weight208.26 g/mol
Exact Mass208.06
IUPAC Name3-morpholin-4-ylpropane-1-sulfonate
SMILESO=S(=O)([O-])CCCN1CCOCC1
InChIInChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)/p-1
InChIKeyDVLFYONBTKHTER-UHFFFAOYSA-M
XLogP-0.75
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Mops
CID 70807
4-Morpholineethanesulfonic acid
CID 78165
2-Hydroxy-4-morpholinepropanesulphonic acid
CID 109333
4-Morpholinepropanesulfonic acid, sodium salt (1:1)
CID 3859613
4-Morpholineethanesulfonic acid, sodium salt (1:1)
CID 23673676
2-(N-Morpholino)ethanesulfonic acid hydrate
CID 16218417
2-(N-Morpholino)-ethanesulfonic acid
CID 4478249
4-Morpholinobutane-1-sulfonic acid
CID 3674064
4-Morpholineethanesulfonic acid, potassium salt (1:1)
CID 23702142
4-(2-Methylsulfonylethyl)morpholine
CID 22278680
3-Morpholin-4-ium-4-ylpropane-1-sulfonate
CID 2723950
4-(Ethylsulfonyl)morpholine
CID 4071453

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylpropane-1-sulfonate?
The IUPAC name of 3-morpholin-4-ylpropane-1-sulfonate (CID 3830057) is 3-morpholin-4-ylpropane-1-sulfonate.
What is the SMILES notation for 3-morpholin-4-ylpropane-1-sulfonate?
The canonical SMILES for 3-morpholin-4-ylpropane-1-sulfonate is O=S(=O)([O-])CCCN1CCOCC1.
What is the InChIKey of 3-morpholin-4-ylpropane-1-sulfonate?
The InChIKey is DVLFYONBTKHTER-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)/p-1.
What are the key properties of 3-morpholin-4-ylpropane-1-sulfonate?
3-morpholin-4-ylpropane-1-sulfonate has a molecular weight of 208.26 g/mol, XLogP of -0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylpropane-1-sulfonate is sourced from PubChem (CID 3830057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).