methyl (Z)-6-chloro-4-methyl-6-methylsulfonylhex-5-enoate

C9H14ClO4S+ — CID 91247089

IUPACmethyl (Z)-6-chloro-4-methyl-6-methylsulfonylhex-5-enoate
SMILES[CH2+]C(/C=C(\Cl)S(C)(=O)=O)CCC(=O)OC
InChIInChI=1S/C9H14ClO4S/c1-7(4-5-9(11)14-2)6-8(10)15(3,12)13/h6-7H,1,4-5H2,2-3H3/q+1/b8-6+
InChIKeyDWBWTXVMFVLTJN-SOFGYWHQSA-N
MW253.73 g/mol
LogP1.51
Rot. Bonds5

About methyl (Z)-6-chloro-4-methyl-6-methylsulfonylhex-5-enoate

methyl (Z)-6-chloro-4-methyl-6-methylsulfonylhex-5-enoate (PubChem CID 91247089) has the molecular formula C9H14ClO4S+ and a molecular weight of 253.73 g/mol. Its IUPAC name is methyl (Z)-6-chloro-4-methyl-6-methylsulfonylhex-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-6-chloro-4-methyl-6-methylsulfonylhex-5-enoate
PubChem CID91247089
Molecular FormulaC9H14ClO4S+
Molecular Weight253.73 g/mol
Exact Mass253.03
IUPAC Namemethyl (Z)-6-chloro-4-methyl-6-methylsulfonylhex-5-enoate
SMILES[CH2+]C(/C=C(\Cl)S(C)(=O)=O)CCC(=O)OC
InChIInChI=1S/C9H14ClO4S/c1-7(4-5-9(11)14-2)6-8(10)15(3,12)13/h6-7H,1,4-5H2,2-3H3/q+1/b8-6+
InChIKeyDWBWTXVMFVLTJN-SOFGYWHQSA-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 methyl (Z)-6-chloro-4-methyl-6-methylsulfonylhex-5-enoate?
The IUPAC name of methyl (Z)-6-chloro-4-methyl-6-methylsulfonylhex-5-enoate (CID 91247089) is methyl (Z)-6-chloro-4-methyl-6-methylsulfonylhex-5-enoate.
What is the SMILES notation for methyl (Z)-6-chloro-4-methyl-6-methylsulfonylhex-5-enoate?
The canonical SMILES for methyl (Z)-6-chloro-4-methyl-6-methylsulfonylhex-5-enoate is [CH2+]C(/C=C(\Cl)S(C)(=O)=O)CCC(=O)OC.
What is the InChIKey of methyl (Z)-6-chloro-4-methyl-6-methylsulfonylhex-5-enoate?
The InChIKey is DWBWTXVMFVLTJN-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H14ClO4S/c1-7(4-5-9(11)14-2)6-8(10)15(3,12)13/h6-7H,1,4-5H2,2-3H3/q+1/b8-6+.
What are the key properties of methyl (Z)-6-chloro-4-methyl-6-methylsulfonylhex-5-enoate?
methyl (Z)-6-chloro-4-methyl-6-methylsulfonylhex-5-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 methyl (Z)-6-chloro-4-methyl-6-methylsulfonylhex-5-enoate is sourced from PubChem (CID 91247089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).