ethyl (Z)-6-chloro-6-ethylsulfonyl-4-methylhex-5-enoate

C11H18ClO4S+ — CID 91248013

IUPACethyl (Z)-6-chloro-6-ethylsulfonyl-4-methylhex-5-enoate
SMILES[CH2+]C(/C=C(\Cl)S(=O)(=O)CC)CCC(=O)OCC
InChIInChI=1S/C11H18ClO4S/c1-4-16-11(13)7-6-9(3)8-10(12)17(14,15)5-2/h8-9H,3-7H2,1-2H3/q+1/b10-8+
InChIKeyOTPPKBAFABIGQE-CSKARUKUSA-N
MW281.78 g/mol
LogP2.29
Rot. Bonds7

About ethyl (Z)-6-chloro-6-ethylsulfonyl-4-methylhex-5-enoate

ethyl (Z)-6-chloro-6-ethylsulfonyl-4-methylhex-5-enoate (PubChem CID 91248013) has the molecular formula C11H18ClO4S+ and a molecular weight of 281.78 g/mol. Its IUPAC name is ethyl (Z)-6-chloro-6-ethylsulfonyl-4-methylhex-5-enoate.

Molecular Properties

Compound Nameethyl (Z)-6-chloro-6-ethylsulfonyl-4-methylhex-5-enoate
PubChem CID91248013
Molecular FormulaC11H18ClO4S+
Molecular Weight281.78 g/mol
Exact Mass281.06
IUPAC Nameethyl (Z)-6-chloro-6-ethylsulfonyl-4-methylhex-5-enoate
SMILES[CH2+]C(/C=C(\Cl)S(=O)(=O)CC)CCC(=O)OCC
InChIInChI=1S/C11H18ClO4S/c1-4-16-11(13)7-6-9(3)8-10(12)17(14,15)5-2/h8-9H,3-7H2,1-2H3/q+1/b10-8+
InChIKeyOTPPKBAFABIGQE-CSKARUKUSA-N
XLogP2.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 52.29
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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Related Compounds

Ethyl 2-methyl-2-(methylsulfonyl)hex-5-enoate
CID 86709147
ethyl (2R)-2-methyl-2-methylsulfonylhex-5-enoate
CID 90195637
ethyl (E)-4-methyl-6-methylsulfonylhex-5-enoate
CID 90730944
ethyl (Z)-5-chloro-3-methyl-5-methylsulfonylpent-4-enoate
CID 90748486
ethyl (Z)-6-chloro-4-methyl-6-propan-2-ylsulfonylhex-5-enoate
CID 91061554
methyl (Z)-6-chloro-4-methyl-6-methylsulfonylhex-5-enoate
CID 91247089
tert-butyl (Z)-6-chloro-6-ethylsulfonyl-4-methylhex-5-enoate
CID 91461119
ethyl (E)-4-methyl-6-propan-2-ylsulfonylhex-5-enoate
CID 91491092
Ethyl 2-ethenyl-2-methyl-5-methylsulfonylpentanoate
CID 102639089
ethyl (2S)-2-methyl-2-methylsulfonylhex-5-enoate
CID 129409009

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-6-chloro-6-ethylsulfonyl-4-methylhex-5-enoate?
The IUPAC name of ethyl (Z)-6-chloro-6-ethylsulfonyl-4-methylhex-5-enoate (CID 91248013) is ethyl (Z)-6-chloro-6-ethylsulfonyl-4-methylhex-5-enoate.
What is the SMILES notation for ethyl (Z)-6-chloro-6-ethylsulfonyl-4-methylhex-5-enoate?
The canonical SMILES for ethyl (Z)-6-chloro-6-ethylsulfonyl-4-methylhex-5-enoate is [CH2+]C(/C=C(\Cl)S(=O)(=O)CC)CCC(=O)OCC.
What is the InChIKey of ethyl (Z)-6-chloro-6-ethylsulfonyl-4-methylhex-5-enoate?
The InChIKey is OTPPKBAFABIGQE-CSKARUKUSA-N. The full InChI is InChI=1S/C11H18ClO4S/c1-4-16-11(13)7-6-9(3)8-10(12)17(14,15)5-2/h8-9H,3-7H2,1-2H3/q+1/b10-8+.
What are the key properties of ethyl (Z)-6-chloro-6-ethylsulfonyl-4-methylhex-5-enoate?
ethyl (Z)-6-chloro-6-ethylsulfonyl-4-methylhex-5-enoate has a molecular weight of 281.78 g/mol, XLogP of 2.29, 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-6-ethylsulfonyl-4-methylhex-5-enoate is sourced from PubChem (CID 91248013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).