[(2R,3R)-3-butoxybutan-2-yl] methanesulfonate

C9H20O4S — CID 54074590

IUPAC[(2R,3R)-3-butoxybutan-2-yl] methanesulfonate
SMILESCCCCO[C@H](C)[C@@H](C)OS(C)(=O)=O
InChIInChI=1S/C9H20O4S/c1-5-6-7-12-8(2)9(3)13-14(4,10)11/h8-9H,5-7H2,1-4H3/t8-,9-/m1/s1
InChIKeyMIULEGVGOXSOLF-RKDXNWHRSA-N
MW224.32 g/mol
LogP1.56
Rot. Bonds7

About [(2R,3R)-3-butoxybutan-2-yl] methanesulfonate

[(2R,3R)-3-butoxybutan-2-yl] methanesulfonate (PubChem CID 54074590) has the molecular formula C9H20O4S and a molecular weight of 224.32 g/mol. Its IUPAC name is [(2R,3R)-3-butoxybutan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3R)-3-butoxybutan-2-yl] methanesulfonate
PubChem CID54074590
Molecular FormulaC9H20O4S
Molecular Weight224.32 g/mol
Exact Mass224.11
IUPAC Name[(2R,3R)-3-butoxybutan-2-yl] methanesulfonate
SMILESCCCCO[C@H](C)[C@@H](C)OS(C)(=O)=O
InChIInChI=1S/C9H20O4S/c1-5-6-7-12-8(2)9(3)13-14(4,10)11/h8-9H,5-7H2,1-4H3/t8-,9-/m1/s1
InChIKeyMIULEGVGOXSOLF-RKDXNWHRSA-N
XLogP1.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R,3R)-3-butoxybutan-2-yl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-butoxybutan-2-yl] methanesulfonate?
The IUPAC name of [(2R,3R)-3-butoxybutan-2-yl] methanesulfonate (CID 54074590) is [(2R,3R)-3-butoxybutan-2-yl] methanesulfonate.
What is the SMILES notation for [(2R,3R)-3-butoxybutan-2-yl] methanesulfonate?
The canonical SMILES for [(2R,3R)-3-butoxybutan-2-yl] methanesulfonate is CCCCO[C@H](C)[C@@H](C)OS(C)(=O)=O.
What is the InChIKey of [(2R,3R)-3-butoxybutan-2-yl] methanesulfonate?
The InChIKey is MIULEGVGOXSOLF-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H20O4S/c1-5-6-7-12-8(2)9(3)13-14(4,10)11/h8-9H,5-7H2,1-4H3/t8-,9-/m1/s1.
What are the key properties of [(2R,3R)-3-butoxybutan-2-yl] methanesulfonate?
[(2R,3R)-3-butoxybutan-2-yl] methanesulfonate has a molecular weight of 224.32 g/mol, XLogP of 1.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-butoxybutan-2-yl] methanesulfonate is sourced from PubChem (CID 54074590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).