2-cyclopropylpropyl methanesulfonate

C7H14O3S — CID 175959221

IUPAC2-cyclopropylpropyl methanesulfonate
SMILESCC(COS(C)(=O)=O)C1CC1
InChIInChI=1S/C7H14O3S/c1-6(7-3-4-7)5-10-11(2,8)9/h6-7H,3-5H2,1-2H3
InChIKeyNADPAMUWVPRPKG-UHFFFAOYSA-N
MW178.25 g/mol
LogP1.01
Rot. Bonds4

About 2-cyclopropylpropyl methanesulfonate

2-cyclopropylpropyl methanesulfonate (PubChem CID 175959221) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 2-cyclopropylpropyl methanesulfonate.

Molecular Properties

Compound Name2-cyclopropylpropyl methanesulfonate
PubChem CID175959221
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name2-cyclopropylpropyl methanesulfonate
SMILESCC(COS(C)(=O)=O)C1CC1
InChIInChI=1S/C7H14O3S/c1-6(7-3-4-7)5-10-11(2,8)9/h6-7H,3-5H2,1-2H3
InChIKeyNADPAMUWVPRPKG-UHFFFAOYSA-N
XLogP1.01
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 ≤ 51.01
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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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylpropyl methanesulfonate?
The IUPAC name of 2-cyclopropylpropyl methanesulfonate (CID 175959221) is 2-cyclopropylpropyl methanesulfonate.
What is the SMILES notation for 2-cyclopropylpropyl methanesulfonate?
The canonical SMILES for 2-cyclopropylpropyl methanesulfonate is CC(COS(C)(=O)=O)C1CC1.
What is the InChIKey of 2-cyclopropylpropyl methanesulfonate?
The InChIKey is NADPAMUWVPRPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-6(7-3-4-7)5-10-11(2,8)9/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-cyclopropylpropyl methanesulfonate?
2-cyclopropylpropyl methanesulfonate has a molecular weight of 178.25 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylpropyl methanesulfonate is sourced from PubChem (CID 175959221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).