methyl 3-(cyclohexen-1-ylsulfonyl)propanoate

C10H16O4S — CID 57324183

IUPACmethyl 3-(cyclohexen-1-ylsulfonyl)propanoate
SMILESCOC(=O)CCS(=O)(=O)C1=CCCCC1
InChIInChI=1S/C10H16O4S/c1-14-10(11)7-8-15(12,13)9-5-3-2-4-6-9/h5H,2-4,6-8H2,1H3
InChIKeyPKSMRMLONJNVAS-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.42
Rot. Bonds4

About methyl 3-(cyclohexen-1-ylsulfonyl)propanoate

methyl 3-(cyclohexen-1-ylsulfonyl)propanoate (PubChem CID 57324183) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is methyl 3-(cyclohexen-1-ylsulfonyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(cyclohexen-1-ylsulfonyl)propanoate
PubChem CID57324183
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Namemethyl 3-(cyclohexen-1-ylsulfonyl)propanoate
SMILESCOC(=O)CCS(=O)(=O)C1=CCCCC1
InChIInChI=1S/C10H16O4S/c1-14-10(11)7-8-15(12,13)9-5-3-2-4-6-9/h5H,2-4,6-8H2,1H3
InChIKeyPKSMRMLONJNVAS-UHFFFAOYSA-N
XLogP1.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclohexen-1-ylsulfonyl)propanoate?
The IUPAC name of methyl 3-(cyclohexen-1-ylsulfonyl)propanoate (CID 57324183) is methyl 3-(cyclohexen-1-ylsulfonyl)propanoate.
What is the SMILES notation for methyl 3-(cyclohexen-1-ylsulfonyl)propanoate?
The canonical SMILES for methyl 3-(cyclohexen-1-ylsulfonyl)propanoate is COC(=O)CCS(=O)(=O)C1=CCCCC1.
What is the InChIKey of methyl 3-(cyclohexen-1-ylsulfonyl)propanoate?
The InChIKey is PKSMRMLONJNVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c1-14-10(11)7-8-15(12,13)9-5-3-2-4-6-9/h5H,2-4,6-8H2,1H3.
What are the key properties of methyl 3-(cyclohexen-1-ylsulfonyl)propanoate?
methyl 3-(cyclohexen-1-ylsulfonyl)propanoate has a molecular weight of 232.30 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclohexen-1-ylsulfonyl)propanoate is sourced from PubChem (CID 57324183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).