3-morpholin-4-ylbutyl methanesulfonate

C9H19NO4S — CID 54519605

IUPAC3-morpholin-4-ylbutyl methanesulfonate
SMILESCC(CCOS(C)(=O)=O)N1CCOCC1
InChIInChI=1S/C9H19NO4S/c1-9(3-6-14-15(2,11)12)10-4-7-13-8-5-10/h9H,3-8H2,1-2H3
InChIKeyYOVMBHIBHYPGSV-UHFFFAOYSA-N
MW237.32 g/mol
LogP0.07
Rot. Bonds5

About 3-morpholin-4-ylbutyl methanesulfonate

3-morpholin-4-ylbutyl methanesulfonate (PubChem CID 54519605) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-morpholin-4-ylbutyl methanesulfonate.

Molecular Properties

Compound Name3-morpholin-4-ylbutyl methanesulfonate
PubChem CID54519605
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Name3-morpholin-4-ylbutyl methanesulfonate
SMILESCC(CCOS(C)(=O)=O)N1CCOCC1
InChIInChI=1S/C9H19NO4S/c1-9(3-6-14-15(2,11)12)10-4-7-13-8-5-10/h9H,3-8H2,1-2H3
InChIKeyYOVMBHIBHYPGSV-UHFFFAOYSA-N
XLogP0.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylbutyl methanesulfonate?
The IUPAC name of 3-morpholin-4-ylbutyl methanesulfonate (CID 54519605) is 3-morpholin-4-ylbutyl methanesulfonate.
What is the SMILES notation for 3-morpholin-4-ylbutyl methanesulfonate?
The canonical SMILES for 3-morpholin-4-ylbutyl methanesulfonate is CC(CCOS(C)(=O)=O)N1CCOCC1.
What is the InChIKey of 3-morpholin-4-ylbutyl methanesulfonate?
The InChIKey is YOVMBHIBHYPGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-9(3-6-14-15(2,11)12)10-4-7-13-8-5-10/h9H,3-8H2,1-2H3.
What are the key properties of 3-morpholin-4-ylbutyl methanesulfonate?
3-morpholin-4-ylbutyl methanesulfonate has a molecular weight of 237.32 g/mol, XLogP of 0.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylbutyl methanesulfonate is sourced from PubChem (CID 54519605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).