3-[(2S)-2-methylbutoxy]propyl methanesulfonate

C9H20O4S — CID 87891462

IUPAC3-[(2S)-2-methylbutoxy]propyl methanesulfonate
SMILESCC[C@H](C)COCCCOS(C)(=O)=O
InChIInChI=1S/C9H20O4S/c1-4-9(2)8-12-6-5-7-13-14(3,10)11/h9H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyUXYASSSIEXTDMP-VIFPVBQESA-N
MW224.32 g/mol
LogP1.42
Rot. Bonds8

About 3-[(2S)-2-methylbutoxy]propyl methanesulfonate

3-[(2S)-2-methylbutoxy]propyl methanesulfonate (PubChem CID 87891462) has the molecular formula C9H20O4S and a molecular weight of 224.32 g/mol. Its IUPAC name is 3-[(2S)-2-methylbutoxy]propyl methanesulfonate.

Molecular Properties

Compound Name3-[(2S)-2-methylbutoxy]propyl methanesulfonate
PubChem CID87891462
Molecular FormulaC9H20O4S
Molecular Weight224.32 g/mol
Exact Mass224.11
IUPAC Name3-[(2S)-2-methylbutoxy]propyl methanesulfonate
SMILESCC[C@H](C)COCCCOS(C)(=O)=O
InChIInChI=1S/C9H20O4S/c1-4-9(2)8-12-6-5-7-13-14(3,10)11/h9H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyUXYASSSIEXTDMP-VIFPVBQESA-N
XLogP1.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 51.42
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-methylbutoxy]propyl methanesulfonate?
The IUPAC name of 3-[(2S)-2-methylbutoxy]propyl methanesulfonate (CID 87891462) is 3-[(2S)-2-methylbutoxy]propyl methanesulfonate.
What is the SMILES notation for 3-[(2S)-2-methylbutoxy]propyl methanesulfonate?
The canonical SMILES for 3-[(2S)-2-methylbutoxy]propyl methanesulfonate is CC[C@H](C)COCCCOS(C)(=O)=O.
What is the InChIKey of 3-[(2S)-2-methylbutoxy]propyl methanesulfonate?
The InChIKey is UXYASSSIEXTDMP-VIFPVBQESA-N. The full InChI is InChI=1S/C9H20O4S/c1-4-9(2)8-12-6-5-7-13-14(3,10)11/h9H,4-8H2,1-3H3/t9-/m0/s1.
What are the key properties of 3-[(2S)-2-methylbutoxy]propyl methanesulfonate?
3-[(2S)-2-methylbutoxy]propyl methanesulfonate has a molecular weight of 224.32 g/mol, XLogP of 1.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-methylbutoxy]propyl methanesulfonate is sourced from PubChem (CID 87891462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).