3-morpholin-4-ylpropyl propane-1-sulfonate

C10H21NO4S — CID 118072969

IUPAC3-morpholin-4-ylpropyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OCCCN1CCOCC1
InChIInChI=1S/C10H21NO4S/c1-2-10-16(12,13)15-7-3-4-11-5-8-14-9-6-11/h2-10H2,1H3
InChIKeyCLNDQFFYGUSLGB-UHFFFAOYSA-N
MW251.35 g/mol
LogP0.47
Rot. Bonds7

About 3-morpholin-4-ylpropyl propane-1-sulfonate

3-morpholin-4-ylpropyl propane-1-sulfonate (PubChem CID 118072969) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl propane-1-sulfonate.

Molecular Properties

Compound Name3-morpholin-4-ylpropyl propane-1-sulfonate
PubChem CID118072969
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Name3-morpholin-4-ylpropyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OCCCN1CCOCC1
InChIInChI=1S/C10H21NO4S/c1-2-10-16(12,13)15-7-3-4-11-5-8-14-9-6-11/h2-10H2,1H3
InChIKeyCLNDQFFYGUSLGB-UHFFFAOYSA-N
XLogP0.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

propylsulfonyl 3-morpholin-4-ylpropane-1-sulfonate
CID 175290511
bis(3-morpholin-4-ylpropyl) sulfate
CID 57165221
3-morpholin-4-ylpropan-1-ol;3-morpholin-4-ylpropyl methanesulfonate
CID 159603618
propane-1-sulfonic acid;4-propylmorpholine
CID 118072968
butane;4-butylmorpholine
CID 177152600
methyl 2-morpholin-4-ylethanesulfonate
CID 15145735
CID 5478391
CID 5478391
2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethyl methanesulfonate
CID 89034076
4-hexylmorpholine
CID 3614751
2-(2-morpholin-4-ylethoxy)ethyl methanesulfonate
CID 147517503
ethane;4-(2-propoxyethyl)morpholine
CID 154661305
4-(2-hexoxyethyl)morpholine
CID 3326674

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylpropyl propane-1-sulfonate?
The IUPAC name of 3-morpholin-4-ylpropyl propane-1-sulfonate (CID 118072969) is 3-morpholin-4-ylpropyl propane-1-sulfonate.
What is the SMILES notation for 3-morpholin-4-ylpropyl propane-1-sulfonate?
The canonical SMILES for 3-morpholin-4-ylpropyl propane-1-sulfonate is CCCS(=O)(=O)OCCCN1CCOCC1.
What is the InChIKey of 3-morpholin-4-ylpropyl propane-1-sulfonate?
The InChIKey is CLNDQFFYGUSLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-2-10-16(12,13)15-7-3-4-11-5-8-14-9-6-11/h2-10H2,1H3.
What are the key properties of 3-morpholin-4-ylpropyl propane-1-sulfonate?
3-morpholin-4-ylpropyl propane-1-sulfonate has a molecular weight of 251.35 g/mol, XLogP of 0.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylpropyl propane-1-sulfonate is sourced from PubChem (CID 118072969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).