propyl (2-hydroxycyclopropyl)methanesulfonate

C7H14O4S — CID 87344554

IUPACpropyl (2-hydroxycyclopropyl)methanesulfonate
SMILESCCCOS(=O)(=O)CC1CC1O
InChIInChI=1S/C7H14O4S/c1-2-3-11-12(9,10)5-6-4-7(6)8/h6-8H,2-5H2,1H3
InChIKeyXPGPWGQMUXRIKE-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.12
Rot. Bonds5

About propyl (2-hydroxycyclopropyl)methanesulfonate

propyl (2-hydroxycyclopropyl)methanesulfonate (PubChem CID 87344554) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is propyl (2-hydroxycyclopropyl)methanesulfonate.

Molecular Properties

Compound Namepropyl (2-hydroxycyclopropyl)methanesulfonate
PubChem CID87344554
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Namepropyl (2-hydroxycyclopropyl)methanesulfonate
SMILESCCCOS(=O)(=O)CC1CC1O
InChIInChI=1S/C7H14O4S/c1-2-3-11-12(9,10)5-6-4-7(6)8/h6-8H,2-5H2,1H3
InChIKeyXPGPWGQMUXRIKE-UHFFFAOYSA-N
XLogP0.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 propyl (2-hydroxycyclopropyl)methanesulfonate?
The IUPAC name of propyl (2-hydroxycyclopropyl)methanesulfonate (CID 87344554) is propyl (2-hydroxycyclopropyl)methanesulfonate.
What is the SMILES notation for propyl (2-hydroxycyclopropyl)methanesulfonate?
The canonical SMILES for propyl (2-hydroxycyclopropyl)methanesulfonate is CCCOS(=O)(=O)CC1CC1O.
What is the InChIKey of propyl (2-hydroxycyclopropyl)methanesulfonate?
The InChIKey is XPGPWGQMUXRIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-2-3-11-12(9,10)5-6-4-7(6)8/h6-8H,2-5H2,1H3.
What are the key properties of propyl (2-hydroxycyclopropyl)methanesulfonate?
propyl (2-hydroxycyclopropyl)methanesulfonate has a molecular weight of 194.25 g/mol, XLogP of 0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2-hydroxycyclopropyl)methanesulfonate is sourced from PubChem (CID 87344554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).