2-methyl-2-prop-2-enoyloxypropane-1-sulfonate

C7H11O5S- — CID 167346440

IUPAC2-methyl-2-prop-2-enoyloxypropane-1-sulfonate
SMILESC=CC(=O)OC(C)(C)CS(=O)(=O)[O-]
InChIInChI=1S/C7H12O5S/c1-4-6(8)12-7(2,3)5-13(9,10)11/h4H,1,5H2,2-3H3,(H,9,10,11)/p-1
InChIKeyPDFIEHRTRXPBNH-UHFFFAOYSA-M
MW207.23 g/mol
LogP0.04
Rot. Bonds4

About 2-methyl-2-prop-2-enoyloxypropane-1-sulfonate

2-methyl-2-prop-2-enoyloxypropane-1-sulfonate (PubChem CID 167346440) has the molecular formula C7H11O5S- and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-methyl-2-prop-2-enoyloxypropane-1-sulfonate.

Molecular Properties

Compound Name2-methyl-2-prop-2-enoyloxypropane-1-sulfonate
PubChem CID167346440
Molecular FormulaC7H11O5S-
Molecular Weight207.23 g/mol
Exact Mass207.03
IUPAC Name2-methyl-2-prop-2-enoyloxypropane-1-sulfonate
SMILESC=CC(=O)OC(C)(C)CS(=O)(=O)[O-]
InChIInChI=1S/C7H12O5S/c1-4-6(8)12-7(2,3)5-13(9,10)11/h4H,1,5H2,2-3H3,(H,9,10,11)/p-1
InChIKeyPDFIEHRTRXPBNH-UHFFFAOYSA-M
XLogP0.04
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2,6-dimethyl-6-prop-2-enoyloxyheptan-2-yl) prop-2-enoate
CID 131723135
(2,7-dimethyl-7-prop-2-enoyloxyoctan-2-yl) prop-2-enoate
CID 131723132
(2-methyl-1-methylsulfanylpropan-2-yl) prop-2-enoate
CID 20643698
tert-butyl prop-2-enoate;palladium;sulfuric acid
CID 174893480
(3-hydroxy-2-prop-2-enoyloxybutan-2-yl) prop-2-enoate
CID 174261354
tert-butyl prop-2-enoate
CID 158231977
2,3,3-tri(prop-2-enoyloxy)butan-2-yl prop-2-enoate
CID 141152964
(3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428987
[2-methyl-1-[methyl-bis(trimethylsilyloxy)silyl]propan-2-yl] prop-2-enoate
CID 18949546
(1-methoxysulfonyl-2-methylbut-3-en-2-yl) prop-2-enoate
CID 170162333
[4-(dimethylamino)-2-methylbutan-2-yl] prop-2-enoate
CID 139716915
(5-amino-2-methyl-5-prop-2-enoyloxyhexan-2-yl) prop-2-enoate
CID 146606688

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-prop-2-enoyloxypropane-1-sulfonate?
The IUPAC name of 2-methyl-2-prop-2-enoyloxypropane-1-sulfonate (CID 167346440) is 2-methyl-2-prop-2-enoyloxypropane-1-sulfonate.
What is the SMILES notation for 2-methyl-2-prop-2-enoyloxypropane-1-sulfonate?
The canonical SMILES for 2-methyl-2-prop-2-enoyloxypropane-1-sulfonate is C=CC(=O)OC(C)(C)CS(=O)(=O)[O-].
What is the InChIKey of 2-methyl-2-prop-2-enoyloxypropane-1-sulfonate?
The InChIKey is PDFIEHRTRXPBNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O5S/c1-4-6(8)12-7(2,3)5-13(9,10)11/h4H,1,5H2,2-3H3,(H,9,10,11)/p-1.
What are the key properties of 2-methyl-2-prop-2-enoyloxypropane-1-sulfonate?
2-methyl-2-prop-2-enoyloxypropane-1-sulfonate has a molecular weight of 207.23 g/mol, XLogP of 0.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-prop-2-enoyloxypropane-1-sulfonate is sourced from PubChem (CID 167346440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).