ethyl (Z)-5-chloro-3-methyl-5-methylsulfonylpent-4-enoate

C9H14ClO4S+ — CID 90748486

IUPACethyl (Z)-5-chloro-3-methyl-5-methylsulfonylpent-4-enoate
SMILES[CH2+]C(/C=C(\Cl)S(C)(=O)=O)CC(=O)OCC
InChIInChI=1S/C9H14ClO4S/c1-4-14-9(11)6-7(2)5-8(10)15(3,12)13/h5,7H,2,4,6H2,1,3H3/q+1/b8-5+
InChIKeyOUABOVPPYPELHO-VMPITWQZSA-N
MW253.73 g/mol
LogP1.51
Rot. Bonds5

About ethyl (Z)-5-chloro-3-methyl-5-methylsulfonylpent-4-enoate

ethyl (Z)-5-chloro-3-methyl-5-methylsulfonylpent-4-enoate (PubChem CID 90748486) has the molecular formula C9H14ClO4S+ and a molecular weight of 253.73 g/mol. Its IUPAC name is ethyl (Z)-5-chloro-3-methyl-5-methylsulfonylpent-4-enoate.

Molecular Properties

Compound Nameethyl (Z)-5-chloro-3-methyl-5-methylsulfonylpent-4-enoate
PubChem CID90748486
Molecular FormulaC9H14ClO4S+
Molecular Weight253.73 g/mol
Exact Mass253.03
IUPAC Nameethyl (Z)-5-chloro-3-methyl-5-methylsulfonylpent-4-enoate
SMILES[CH2+]C(/C=C(\Cl)S(C)(=O)=O)CC(=O)OCC
InChIInChI=1S/C9H14ClO4S/c1-4-14-9(11)6-7(2)5-8(10)15(3,12)13/h5,7H,2,4,6H2,1,3H3/q+1/b8-5+
InChIKeyOUABOVPPYPELHO-VMPITWQZSA-N
XLogP1.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-5-chloro-3-methyl-5-methylsulfonylpent-4-enoate?
The IUPAC name of ethyl (Z)-5-chloro-3-methyl-5-methylsulfonylpent-4-enoate (CID 90748486) is ethyl (Z)-5-chloro-3-methyl-5-methylsulfonylpent-4-enoate.
What is the SMILES notation for ethyl (Z)-5-chloro-3-methyl-5-methylsulfonylpent-4-enoate?
The canonical SMILES for ethyl (Z)-5-chloro-3-methyl-5-methylsulfonylpent-4-enoate is [CH2+]C(/C=C(\Cl)S(C)(=O)=O)CC(=O)OCC.
What is the InChIKey of ethyl (Z)-5-chloro-3-methyl-5-methylsulfonylpent-4-enoate?
The InChIKey is OUABOVPPYPELHO-VMPITWQZSA-N. The full InChI is InChI=1S/C9H14ClO4S/c1-4-14-9(11)6-7(2)5-8(10)15(3,12)13/h5,7H,2,4,6H2,1,3H3/q+1/b8-5+.
What are the key properties of ethyl (Z)-5-chloro-3-methyl-5-methylsulfonylpent-4-enoate?
ethyl (Z)-5-chloro-3-methyl-5-methylsulfonylpent-4-enoate has a molecular weight of 253.73 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-5-chloro-3-methyl-5-methylsulfonylpent-4-enoate is sourced from PubChem (CID 90748486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).