1-cyclopropylpropyl methanesulfonate

C7H14O3S — CID 20554489

IUPAC1-cyclopropylpropyl methanesulfonate
SMILESCCC(OS(C)(=O)=O)C1CC1
InChIInChI=1S/C7H14O3S/c1-3-7(6-4-5-6)10-11(2,8)9/h6-7H,3-5H2,1-2H3
InChIKeyRVPAECWGPKJGGA-UHFFFAOYSA-N
MW178.25 g/mol
LogP1.15
Rot. Bonds4

About 1-cyclopropylpropyl methanesulfonate

1-cyclopropylpropyl methanesulfonate (PubChem CID 20554489) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 1-cyclopropylpropyl methanesulfonate.

Molecular Properties

Compound Name1-cyclopropylpropyl methanesulfonate
PubChem CID20554489
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name1-cyclopropylpropyl methanesulfonate
SMILESCCC(OS(C)(=O)=O)C1CC1
InChIInChI=1S/C7H14O3S/c1-3-7(6-4-5-6)10-11(2,8)9/h6-7H,3-5H2,1-2H3
InChIKeyRVPAECWGPKJGGA-UHFFFAOYSA-N
XLogP1.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methylpentan-2-yl methanesulfinate
CID 134928848
1-Cyclopropylpropyl trifluoromethanesulfonate
CID 102621614
2-Cyclopropylethyl methanesulfonate
CID 14557809
5-Methylhexan-2-yl methanesulfonate
CID 19856529
Cyclopropylpropyl mesylate
CID 53710445
(2-Ethylcyclopropyl)methyl methanesulfonate
CID 57722601
(2-Methylcyclopropyl) methanesulfonate
CID 57788510
[(1S,2S)-2-ethylcyclopropyl]methyl methanesulfonate
CID 58097982
[(1R,2R)-2-methylcyclopropyl] methanesulfonate
CID 58208817
[(1S,2R)-2-methylcyclopropyl] methanesulfonate
CID 58208879
1-Cyclopropylethyl methanesulfonate
CID 89439197
1-Cyclopropylethyl ethanesulfonate
CID 89440210

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylpropyl methanesulfonate?
The IUPAC name of 1-cyclopropylpropyl methanesulfonate (CID 20554489) is 1-cyclopropylpropyl methanesulfonate.
What is the SMILES notation for 1-cyclopropylpropyl methanesulfonate?
The canonical SMILES for 1-cyclopropylpropyl methanesulfonate is CCC(OS(C)(=O)=O)C1CC1.
What is the InChIKey of 1-cyclopropylpropyl methanesulfonate?
The InChIKey is RVPAECWGPKJGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-3-7(6-4-5-6)10-11(2,8)9/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-cyclopropylpropyl methanesulfonate?
1-cyclopropylpropyl methanesulfonate has a molecular weight of 178.25 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylpropyl methanesulfonate is sourced from PubChem (CID 20554489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).