cyanato(2-methylprop-2-enoyloxy)methanesulfonic acid

C6H7NO6S — CID 172776703

IUPACcyanato(2-methylprop-2-enoyloxy)methanesulfonic acid
SMILESC=C(C)C(=O)OC(OC#N)S(=O)(=O)O
InChIInChI=1S/C6H7NO6S/c1-4(2)5(8)13-6(12-3-7)14(9,10)11/h6H,1H2,2H3,(H,9,10,11)
InChIKeyNRQHDVKXZFZEBJ-UHFFFAOYSA-N
MW221.19 g/mol
LogP-0.23
Rot. Bonds4

About cyanato(2-methylprop-2-enoyloxy)methanesulfonic acid

cyanato(2-methylprop-2-enoyloxy)methanesulfonic acid (PubChem CID 172776703) has the molecular formula C6H7NO6S and a molecular weight of 221.19 g/mol. Its IUPAC name is cyanato(2-methylprop-2-enoyloxy)methanesulfonic acid.

Molecular Properties

Compound Namecyanato(2-methylprop-2-enoyloxy)methanesulfonic acid
PubChem CID172776703
Molecular FormulaC6H7NO6S
Molecular Weight221.19 g/mol
Exact Mass221.00
IUPAC Namecyanato(2-methylprop-2-enoyloxy)methanesulfonic acid
SMILESC=C(C)C(=O)OC(OC#N)S(=O)(=O)O
InChIInChI=1S/C6H7NO6S/c1-4(2)5(8)13-6(12-3-7)14(9,10)11/h6H,1H2,2H3,(H,9,10,11)
InChIKeyNRQHDVKXZFZEBJ-UHFFFAOYSA-N
XLogP-0.23
TPSA113.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.19
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

calcium 1-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 19966600
(1-cyanato-2-methylbutyl) 2-methylprop-2-enoate
CID 151832638
[cyano(methoxy)methyl] 2-methylprop-2-enoate
CID 139981516
1-(2-methylprop-2-enoyloxy)prop-2-ene-1-sulfonic acid
CID 87647233
methanesulfonic acid;trimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 174446040
1-fluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid
CID 150023778
ethenesulfonic acid;1-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 19833290
propan-2-yl 2-methylprop-2-enoate
CID 146421311
dimethoxymethyl 2-methylprop-2-enoate
CID 23110377
1-cyanopropyl 2-methylprop-2-enoate
CID 22596498
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
diaminomethyl 2-methylprop-2-enoate
CID 18522879

Frequently Asked Questions

What is the IUPAC name of cyanato(2-methylprop-2-enoyloxy)methanesulfonic acid?
The IUPAC name of cyanato(2-methylprop-2-enoyloxy)methanesulfonic acid (CID 172776703) is cyanato(2-methylprop-2-enoyloxy)methanesulfonic acid.
What is the SMILES notation for cyanato(2-methylprop-2-enoyloxy)methanesulfonic acid?
The canonical SMILES for cyanato(2-methylprop-2-enoyloxy)methanesulfonic acid is C=C(C)C(=O)OC(OC#N)S(=O)(=O)O.
What is the InChIKey of cyanato(2-methylprop-2-enoyloxy)methanesulfonic acid?
The InChIKey is NRQHDVKXZFZEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO6S/c1-4(2)5(8)13-6(12-3-7)14(9,10)11/h6H,1H2,2H3,(H,9,10,11).
What are the key properties of cyanato(2-methylprop-2-enoyloxy)methanesulfonic acid?
cyanato(2-methylprop-2-enoyloxy)methanesulfonic acid has a molecular weight of 221.19 g/mol, XLogP of -0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanato(2-methylprop-2-enoyloxy)methanesulfonic acid is sourced from PubChem (CID 172776703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).