(1-methoxysulfonyl-2-methylbut-3-en-2-yl) prop-2-enoate

C9H14O5S — CID 170162333

IUPAC(1-methoxysulfonyl-2-methylbut-3-en-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)(C=C)CS(=O)(=O)OC
InChIInChI=1S/C9H14O5S/c1-5-8(10)14-9(3,6-2)7-15(11,12)13-4/h5-6H,1-2,7H2,3-4H3
InChIKeyNUANMXUAEIYLOK-UHFFFAOYSA-N
MW234.27 g/mol
LogP0.64
Rot. Bonds6

About (1-methoxysulfonyl-2-methylbut-3-en-2-yl) prop-2-enoate

(1-methoxysulfonyl-2-methylbut-3-en-2-yl) prop-2-enoate (PubChem CID 170162333) has the molecular formula C9H14O5S and a molecular weight of 234.27 g/mol. Its IUPAC name is (1-methoxysulfonyl-2-methylbut-3-en-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(1-methoxysulfonyl-2-methylbut-3-en-2-yl) prop-2-enoate
PubChem CID170162333
Molecular FormulaC9H14O5S
Molecular Weight234.27 g/mol
Exact Mass234.06
IUPAC Name(1-methoxysulfonyl-2-methylbut-3-en-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)(C=C)CS(=O)(=O)OC
InChIInChI=1S/C9H14O5S/c1-5-8(10)14-9(3,6-2)7-15(11,12)13-4/h5-6H,1-2,7H2,3-4H3
InChIKeyNUANMXUAEIYLOK-UHFFFAOYSA-N
XLogP0.64
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methyl-2-prop-2-enoyloxybut-3-enyl)amino]propan-2-yl prop-2-enoate
CID 146516075
2-methyl-2-prop-2-enoyloxypropane-1-sulfonate
CID 167346440
(3-methoxysulfonyloxy-2-methylbutan-2-yl) prop-2-enoate
CID 57150169
(2,6-dimethyl-6-prop-2-enoyloxyheptan-2-yl) prop-2-enoate
CID 131723135
tert-butyl prop-2-enoate;palladium;sulfuric acid
CID 174893480
tert-butyl prop-2-enoate
CID 158231977
2,3,3-tri(prop-2-enoyloxy)butan-2-yl prop-2-enoate
CID 141152964
2-hydroxypropan-2-yl prop-2-enoate
CID 22726323
tert-butyl prop-2-enoate;methanol
CID 174833528
tert-butyl prop-2-enoate;methyl prop-2-enoate
CID 174394001
azane;1,1-diaminoethyl prop-2-enoate;hydrochloride
CID 175516983
2-cyanopropan-2-yl prop-2-enoate
CID 87192601

Frequently Asked Questions

What is the IUPAC name of (1-methoxysulfonyl-2-methylbut-3-en-2-yl) prop-2-enoate?
The IUPAC name of (1-methoxysulfonyl-2-methylbut-3-en-2-yl) prop-2-enoate (CID 170162333) is (1-methoxysulfonyl-2-methylbut-3-en-2-yl) prop-2-enoate.
What is the SMILES notation for (1-methoxysulfonyl-2-methylbut-3-en-2-yl) prop-2-enoate?
The canonical SMILES for (1-methoxysulfonyl-2-methylbut-3-en-2-yl) prop-2-enoate is C=CC(=O)OC(C)(C=C)CS(=O)(=O)OC.
What is the InChIKey of (1-methoxysulfonyl-2-methylbut-3-en-2-yl) prop-2-enoate?
The InChIKey is NUANMXUAEIYLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5S/c1-5-8(10)14-9(3,6-2)7-15(11,12)13-4/h5-6H,1-2,7H2,3-4H3.
What are the key properties of (1-methoxysulfonyl-2-methylbut-3-en-2-yl) prop-2-enoate?
(1-methoxysulfonyl-2-methylbut-3-en-2-yl) prop-2-enoate has a molecular weight of 234.27 g/mol, XLogP of 0.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxysulfonyl-2-methylbut-3-en-2-yl) prop-2-enoate is sourced from PubChem (CID 170162333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).