methyl 3-[1-[hydroxy(methylsulfonyl)methyl]cyclopropyl]propanoate

C9H16O5S — CID 70834415

IUPACmethyl 3-[1-[hydroxy(methylsulfonyl)methyl]cyclopropyl]propanoate
SMILESCOC(=O)CCC1(C(O)S(C)(=O)=O)CC1
InChIInChI=1S/C9H16O5S/c1-14-7(10)3-4-9(5-6-9)8(11)15(2,12)13/h8,11H,3-6H2,1-2H3
InChIKeyKWQIGLRBXYUMRH-UHFFFAOYSA-N
MW236.29 g/mol
LogP0.08
Rot. Bonds5

About methyl 3-[1-[hydroxy(methylsulfonyl)methyl]cyclopropyl]propanoate

methyl 3-[1-[hydroxy(methylsulfonyl)methyl]cyclopropyl]propanoate (PubChem CID 70834415) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is methyl 3-[1-[hydroxy(methylsulfonyl)methyl]cyclopropyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[hydroxy(methylsulfonyl)methyl]cyclopropyl]propanoate
PubChem CID70834415
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Namemethyl 3-[1-[hydroxy(methylsulfonyl)methyl]cyclopropyl]propanoate
SMILESCOC(=O)CCC1(C(O)S(C)(=O)=O)CC1
InChIInChI=1S/C9H16O5S/c1-14-7(10)3-4-9(5-6-9)8(11)15(2,12)13/h8,11H,3-6H2,1-2H3
InChIKeyKWQIGLRBXYUMRH-UHFFFAOYSA-N
XLogP0.08
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[hydroxy(methylsulfonyl)methyl]cyclopropyl]propanoate?
The IUPAC name of methyl 3-[1-[hydroxy(methylsulfonyl)methyl]cyclopropyl]propanoate (CID 70834415) is methyl 3-[1-[hydroxy(methylsulfonyl)methyl]cyclopropyl]propanoate.
What is the SMILES notation for methyl 3-[1-[hydroxy(methylsulfonyl)methyl]cyclopropyl]propanoate?
The canonical SMILES for methyl 3-[1-[hydroxy(methylsulfonyl)methyl]cyclopropyl]propanoate is COC(=O)CCC1(C(O)S(C)(=O)=O)CC1.
What is the InChIKey of methyl 3-[1-[hydroxy(methylsulfonyl)methyl]cyclopropyl]propanoate?
The InChIKey is KWQIGLRBXYUMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-14-7(10)3-4-9(5-6-9)8(11)15(2,12)13/h8,11H,3-6H2,1-2H3.
What are the key properties of methyl 3-[1-[hydroxy(methylsulfonyl)methyl]cyclopropyl]propanoate?
methyl 3-[1-[hydroxy(methylsulfonyl)methyl]cyclopropyl]propanoate has a molecular weight of 236.29 g/mol, XLogP of 0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[hydroxy(methylsulfonyl)methyl]cyclopropyl]propanoate is sourced from PubChem (CID 70834415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).