(3-methoxysulfonyloxy-2-methylbutan-2-yl) prop-2-enoate

C9H16O6S — CID 57150169

IUPAC(3-methoxysulfonyloxy-2-methylbutan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)(C)C(C)OS(=O)(=O)OC
InChIInChI=1S/C9H16O6S/c1-6-8(10)14-9(3,4)7(2)15-16(11,12)13-5/h6-7H,1H2,2-5H3
InChIKeyXBKJQMWQYRWJKW-UHFFFAOYSA-N
MW252.29 g/mol
LogP0.79
Rot. Bonds6

About (3-methoxysulfonyloxy-2-methylbutan-2-yl) prop-2-enoate

(3-methoxysulfonyloxy-2-methylbutan-2-yl) prop-2-enoate (PubChem CID 57150169) has the molecular formula C9H16O6S and a molecular weight of 252.29 g/mol. Its IUPAC name is (3-methoxysulfonyloxy-2-methylbutan-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(3-methoxysulfonyloxy-2-methylbutan-2-yl) prop-2-enoate
PubChem CID57150169
Molecular FormulaC9H16O6S
Molecular Weight252.29 g/mol
Exact Mass252.07
IUPAC Name(3-methoxysulfonyloxy-2-methylbutan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)(C)C(C)OS(=O)(=O)OC
InChIInChI=1S/C9H16O6S/c1-6-8(10)14-9(3,4)7(2)15-16(11,12)13-5/h6-7H,1H2,2-5H3
InChIKeyXBKJQMWQYRWJKW-UHFFFAOYSA-N
XLogP0.79
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl prop-2-enoate;palladium;sulfuric acid
CID 174893480
(3-methyl-3-prop-2-enoyloxybutan-2-yl) prop-2-enoate;propyl prop-2-enoate
CID 159133201
(1-methoxysulfonyl-2-methylbut-3-en-2-yl) prop-2-enoate
CID 170162333
azane;methoxysulfonyl prop-2-enoate
CID 174678030
4-amino-5,5-dimethyl-4-prop-2-enoyloxyhexane-3-sulfonic acid
CID 87506026
(3-hydroxy-2-prop-2-enoyloxybutan-2-yl) prop-2-enoate
CID 174261354
2,3,3-tri(prop-2-enoyloxy)butan-2-yl prop-2-enoate
CID 141152964
tert-butyl prop-2-enoate
CID 158231977
sodium;hydride;2-hydroxy-2-prop-2-enoyloxypropanoic acid
CID 174879877
2-methyl-2-prop-2-enoyloxypropane-1-sulfonate
CID 167346440
ethyl 2-hydroxy-2-prop-2-enoyloxypropanoate
CID 90238503
methyl prop-2-enoate;sulfuric acid
CID 174506127

Frequently Asked Questions

What is the IUPAC name of (3-methoxysulfonyloxy-2-methylbutan-2-yl) prop-2-enoate?
The IUPAC name of (3-methoxysulfonyloxy-2-methylbutan-2-yl) prop-2-enoate (CID 57150169) is (3-methoxysulfonyloxy-2-methylbutan-2-yl) prop-2-enoate.
What is the SMILES notation for (3-methoxysulfonyloxy-2-methylbutan-2-yl) prop-2-enoate?
The canonical SMILES for (3-methoxysulfonyloxy-2-methylbutan-2-yl) prop-2-enoate is C=CC(=O)OC(C)(C)C(C)OS(=O)(=O)OC.
What is the InChIKey of (3-methoxysulfonyloxy-2-methylbutan-2-yl) prop-2-enoate?
The InChIKey is XBKJQMWQYRWJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6S/c1-6-8(10)14-9(3,4)7(2)15-16(11,12)13-5/h6-7H,1H2,2-5H3.
What are the key properties of (3-methoxysulfonyloxy-2-methylbutan-2-yl) prop-2-enoate?
(3-methoxysulfonyloxy-2-methylbutan-2-yl) prop-2-enoate has a molecular weight of 252.29 g/mol, XLogP of 0.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxysulfonyloxy-2-methylbutan-2-yl) prop-2-enoate is sourced from PubChem (CID 57150169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).