ethyl (Z)-6-chloro-4-methyl-6-propan-2-ylsulfonylhex-5-enoate

C12H20ClO4S+ — CID 91061554

IUPACethyl (Z)-6-chloro-4-methyl-6-propan-2-ylsulfonylhex-5-enoate
SMILES[CH2+]C(/C=C(\Cl)S(=O)(=O)C(C)C)CCC(=O)OCC
InChIInChI=1S/C12H20ClO4S/c1-5-17-12(14)7-6-10(4)8-11(13)18(15,16)9(2)3/h8-10H,4-7H2,1-3H3/q+1/b11-8+
InChIKeySSTXXSCAHASXJB-DHZHZOJOSA-N
MW295.81 g/mol
LogP2.68
Rot. Bonds7

About ethyl (Z)-6-chloro-4-methyl-6-propan-2-ylsulfonylhex-5-enoate

ethyl (Z)-6-chloro-4-methyl-6-propan-2-ylsulfonylhex-5-enoate (PubChem CID 91061554) has the molecular formula C12H20ClO4S+ and a molecular weight of 295.81 g/mol. Its IUPAC name is ethyl (Z)-6-chloro-4-methyl-6-propan-2-ylsulfonylhex-5-enoate.

Molecular Properties

Compound Nameethyl (Z)-6-chloro-4-methyl-6-propan-2-ylsulfonylhex-5-enoate
PubChem CID91061554
Molecular FormulaC12H20ClO4S+
Molecular Weight295.81 g/mol
Exact Mass295.08
IUPAC Nameethyl (Z)-6-chloro-4-methyl-6-propan-2-ylsulfonylhex-5-enoate
SMILES[CH2+]C(/C=C(\Cl)S(=O)(=O)C(C)C)CCC(=O)OCC
InChIInChI=1S/C12H20ClO4S/c1-5-17-12(14)7-6-10(4)8-11(13)18(15,16)9(2)3/h8-10H,4-7H2,1-3H3/q+1/b11-8+
InChIKeySSTXXSCAHASXJB-DHZHZOJOSA-N
XLogP2.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 52.68
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)-6-chloro-4-methyl-6-propan-2-ylsulfonylhex-5-enoate?
The IUPAC name of ethyl (Z)-6-chloro-4-methyl-6-propan-2-ylsulfonylhex-5-enoate (CID 91061554) is ethyl (Z)-6-chloro-4-methyl-6-propan-2-ylsulfonylhex-5-enoate.
What is the SMILES notation for ethyl (Z)-6-chloro-4-methyl-6-propan-2-ylsulfonylhex-5-enoate?
The canonical SMILES for ethyl (Z)-6-chloro-4-methyl-6-propan-2-ylsulfonylhex-5-enoate is [CH2+]C(/C=C(\Cl)S(=O)(=O)C(C)C)CCC(=O)OCC.
What is the InChIKey of ethyl (Z)-6-chloro-4-methyl-6-propan-2-ylsulfonylhex-5-enoate?
The InChIKey is SSTXXSCAHASXJB-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H20ClO4S/c1-5-17-12(14)7-6-10(4)8-11(13)18(15,16)9(2)3/h8-10H,4-7H2,1-3H3/q+1/b11-8+.
What are the key properties of ethyl (Z)-6-chloro-4-methyl-6-propan-2-ylsulfonylhex-5-enoate?
ethyl (Z)-6-chloro-4-methyl-6-propan-2-ylsulfonylhex-5-enoate has a molecular weight of 295.81 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-6-chloro-4-methyl-6-propan-2-ylsulfonylhex-5-enoate is sourced from PubChem (CID 91061554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).