3-butan-2-yloxypropyl methanesulfonate

C8H18O4S — CID 87891575

IUPAC3-butan-2-yloxypropyl methanesulfonate
SMILESCCC(C)OCCCOS(C)(=O)=O
InChIInChI=1S/C8H18O4S/c1-4-8(2)11-6-5-7-12-13(3,9)10/h8H,4-7H2,1-3H3
InChIKeyBXNCAGPHEFYUNJ-UHFFFAOYSA-N
MW210.29 g/mol
LogP1.17
Rot. Bonds7

About 3-butan-2-yloxypropyl methanesulfonate

3-butan-2-yloxypropyl methanesulfonate (PubChem CID 87891575) has the molecular formula C8H18O4S and a molecular weight of 210.29 g/mol. Its IUPAC name is 3-butan-2-yloxypropyl methanesulfonate.

Molecular Properties

Compound Name3-butan-2-yloxypropyl methanesulfonate
PubChem CID87891575
Molecular FormulaC8H18O4S
Molecular Weight210.29 g/mol
Exact Mass210.09
IUPAC Name3-butan-2-yloxypropyl methanesulfonate
SMILESCCC(C)OCCCOS(C)(=O)=O
InChIInChI=1S/C8H18O4S/c1-4-8(2)11-6-5-7-12-13(3,9)10/h8H,4-7H2,1-3H3
InChIKeyBXNCAGPHEFYUNJ-UHFFFAOYSA-N
XLogP1.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 51.17
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-butan-2-yloxypropyl methanesulfonate?
The IUPAC name of 3-butan-2-yloxypropyl methanesulfonate (CID 87891575) is 3-butan-2-yloxypropyl methanesulfonate.
What is the SMILES notation for 3-butan-2-yloxypropyl methanesulfonate?
The canonical SMILES for 3-butan-2-yloxypropyl methanesulfonate is CCC(C)OCCCOS(C)(=O)=O.
What is the InChIKey of 3-butan-2-yloxypropyl methanesulfonate?
The InChIKey is BXNCAGPHEFYUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4S/c1-4-8(2)11-6-5-7-12-13(3,9)10/h8H,4-7H2,1-3H3.
What are the key properties of 3-butan-2-yloxypropyl methanesulfonate?
3-butan-2-yloxypropyl methanesulfonate has a molecular weight of 210.29 g/mol, XLogP of 1.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxypropyl methanesulfonate is sourced from PubChem (CID 87891575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).