tert-butyl (Z)-6-chloro-6-ethylsulfonyl-4-methylhex-5-enoate

C13H22ClO4S+ — CID 91461119

IUPACtert-butyl (Z)-6-chloro-6-ethylsulfonyl-4-methylhex-5-enoate
SMILES[CH2+]C(/C=C(\Cl)S(=O)(=O)CC)CCC(=O)OC(C)(C)C
InChIInChI=1S/C13H22ClO4S/c1-6-19(16,17)11(14)9-10(2)7-8-12(15)18-13(3,4)5/h9-10H,2,6-8H2,1,3-5H3/q+1/b11-9+
InChIKeyGCZXGQGQTZLAQA-PKNBQFBNSA-N
MW309.84 g/mol
LogP3.07
Rot. Bonds6

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

tert-butyl (Z)-6-chloro-6-ethylsulfonyl-4-methylhex-5-enoate (PubChem CID 91461119) has the molecular formula C13H22ClO4S+ and a molecular weight of 309.84 g/mol. Its IUPAC name is tert-butyl (Z)-6-chloro-6-ethylsulfonyl-4-methylhex-5-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-6-chloro-6-ethylsulfonyl-4-methylhex-5-enoate
PubChem CID91461119
Molecular FormulaC13H22ClO4S+
Molecular Weight309.84 g/mol
Exact Mass309.09
IUPAC Nametert-butyl (Z)-6-chloro-6-ethylsulfonyl-4-methylhex-5-enoate
SMILES[CH2+]C(/C=C(\Cl)S(=O)(=O)CC)CCC(=O)OC(C)(C)C
InChIInChI=1S/C13H22ClO4S/c1-6-19(16,17)11(14)9-10(2)7-8-12(15)18-13(3,4)5/h9-10H,2,6-8H2,1,3-5H3/q+1/b11-9+
InChIKeyGCZXGQGQTZLAQA-PKNBQFBNSA-N
XLogP3.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 53.07
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 tert-butyl (Z)-6-chloro-6-ethylsulfonyl-4-methylhex-5-enoate?
The IUPAC name of tert-butyl (Z)-6-chloro-6-ethylsulfonyl-4-methylhex-5-enoate (CID 91461119) is tert-butyl (Z)-6-chloro-6-ethylsulfonyl-4-methylhex-5-enoate.
What is the SMILES notation for tert-butyl (Z)-6-chloro-6-ethylsulfonyl-4-methylhex-5-enoate?
The canonical SMILES for tert-butyl (Z)-6-chloro-6-ethylsulfonyl-4-methylhex-5-enoate is [CH2+]C(/C=C(\Cl)S(=O)(=O)CC)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (Z)-6-chloro-6-ethylsulfonyl-4-methylhex-5-enoate?
The InChIKey is GCZXGQGQTZLAQA-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H22ClO4S/c1-6-19(16,17)11(14)9-10(2)7-8-12(15)18-13(3,4)5/h9-10H,2,6-8H2,1,3-5H3/q+1/b11-9+.
What are the key properties of tert-butyl (Z)-6-chloro-6-ethylsulfonyl-4-methylhex-5-enoate?
tert-butyl (Z)-6-chloro-6-ethylsulfonyl-4-methylhex-5-enoate has a molecular weight of 309.84 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-6-chloro-6-ethylsulfonyl-4-methylhex-5-enoate is sourced from PubChem (CID 91461119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).