4-[(2S)-2-methylbutoxy]butyl methanesulfonate

C10H22O4S — CID 87891444

IUPAC4-[(2S)-2-methylbutoxy]butyl methanesulfonate
SMILESCC[C@H](C)COCCCCOS(C)(=O)=O
InChIInChI=1S/C10H22O4S/c1-4-10(2)9-13-7-5-6-8-14-15(3,11)12/h10H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyBOTNLUZGAWFUAQ-JTQLQIEISA-N
MW238.35 g/mol
LogP1.81
Rot. Bonds9

About 4-[(2S)-2-methylbutoxy]butyl methanesulfonate

4-[(2S)-2-methylbutoxy]butyl methanesulfonate (PubChem CID 87891444) has the molecular formula C10H22O4S and a molecular weight of 238.35 g/mol. Its IUPAC name is 4-[(2S)-2-methylbutoxy]butyl methanesulfonate.

Molecular Properties

Compound Name4-[(2S)-2-methylbutoxy]butyl methanesulfonate
PubChem CID87891444
Molecular FormulaC10H22O4S
Molecular Weight238.35 g/mol
Exact Mass238.12
IUPAC Name4-[(2S)-2-methylbutoxy]butyl methanesulfonate
SMILESCC[C@H](C)COCCCCOS(C)(=O)=O
InChIInChI=1S/C10H22O4S/c1-4-10(2)9-13-7-5-6-8-14-15(3,11)12/h10H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyBOTNLUZGAWFUAQ-JTQLQIEISA-N
XLogP1.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 51.81
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 4-[(2S)-2-methylbutoxy]butyl methanesulfonate?
The IUPAC name of 4-[(2S)-2-methylbutoxy]butyl methanesulfonate (CID 87891444) is 4-[(2S)-2-methylbutoxy]butyl methanesulfonate.
What is the SMILES notation for 4-[(2S)-2-methylbutoxy]butyl methanesulfonate?
The canonical SMILES for 4-[(2S)-2-methylbutoxy]butyl methanesulfonate is CC[C@H](C)COCCCCOS(C)(=O)=O.
What is the InChIKey of 4-[(2S)-2-methylbutoxy]butyl methanesulfonate?
The InChIKey is BOTNLUZGAWFUAQ-JTQLQIEISA-N. The full InChI is InChI=1S/C10H22O4S/c1-4-10(2)9-13-7-5-6-8-14-15(3,11)12/h10H,4-9H2,1-3H3/t10-/m0/s1.
What are the key properties of 4-[(2S)-2-methylbutoxy]butyl methanesulfonate?
4-[(2S)-2-methylbutoxy]butyl methanesulfonate has a molecular weight of 238.35 g/mol, XLogP of 1.81, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-methylbutoxy]butyl methanesulfonate is sourced from PubChem (CID 87891444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).