prop-2-enyl 2-(4-isocyanatosulfonylphenyl)acetate

C12H11NO5S — CID 22347435

IUPACprop-2-enyl 2-(4-isocyanatosulfonylphenyl)acetate
SMILESC=CCOC(=O)Cc1ccc(S(=O)(=O)N=C=O)cc1
InChIInChI=1S/C12H11NO5S/c1-2-7-18-12(15)8-10-3-5-11(6-4-10)19(16,17)13-9-14/h2-6H,1,7-8H2
InChIKeyHNKZIKBNQGKONC-UHFFFAOYSA-N
MW281.29 g/mol
LogP0.98
Rot. Bonds6

About prop-2-enyl 2-(4-isocyanatosulfonylphenyl)acetate

prop-2-enyl 2-(4-isocyanatosulfonylphenyl)acetate (PubChem CID 22347435) has the molecular formula C12H11NO5S and a molecular weight of 281.29 g/mol. Its IUPAC name is prop-2-enyl 2-(4-isocyanatosulfonylphenyl)acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-(4-isocyanatosulfonylphenyl)acetate
PubChem CID22347435
Molecular FormulaC12H11NO5S
Molecular Weight281.29 g/mol
Exact Mass281.04
IUPAC Nameprop-2-enyl 2-(4-isocyanatosulfonylphenyl)acetate
SMILESC=CCOC(=O)Cc1ccc(S(=O)(=O)N=C=O)cc1
InChIInChI=1S/C12H11NO5S/c1-2-7-18-12(15)8-10-3-5-11(6-4-10)19(16,17)13-9-14/h2-6H,1,7-8H2
InChIKeyHNKZIKBNQGKONC-UHFFFAOYSA-N
XLogP0.98
TPSA89.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-(4-hydroxyphenyl)acetate
CID 11275537
prop-2-enyl 2-(4-aminophenyl)acetate
CID 91683020
prop-2-enyl 2-(4-iodophenyl)acetate
CID 175438229
prop-2-enyl 2-(4-propan-2-ylphenyl)acetate
CID 175438226
prop-2-enyl 2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetate
CID 46949350
prop-2-enyl 2-[4-(2-hydroxyphenyl)phenyl]acetate
CID 67659535
prop-2-enyl 2-[4-(2,5-dioxo-3-phenylimidazolidin-1-yl)sulfonylphenyl]acetate
CID 21472170
propan-2-yl 2-(4-propan-2-ylsulfonylphenyl)acetate
CID 82550592
3-(2-oxo-2-prop-2-enoxyethyl)benzenesulfinate
CID 174399286
ethyl 2-[4-(2-oxopropylsulfonyl)phenyl]acetate
CID 67485521
prop-2-enyl 2-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)acetate
CID 67854972
methyl 2-[4-(prop-2-enoxycarbonylamino)phenyl]acetate
CID 167022304

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(4-isocyanatosulfonylphenyl)acetate?
The IUPAC name of prop-2-enyl 2-(4-isocyanatosulfonylphenyl)acetate (CID 22347435) is prop-2-enyl 2-(4-isocyanatosulfonylphenyl)acetate.
What is the SMILES notation for prop-2-enyl 2-(4-isocyanatosulfonylphenyl)acetate?
The canonical SMILES for prop-2-enyl 2-(4-isocyanatosulfonylphenyl)acetate is C=CCOC(=O)Cc1ccc(S(=O)(=O)N=C=O)cc1.
What is the InChIKey of prop-2-enyl 2-(4-isocyanatosulfonylphenyl)acetate?
The InChIKey is HNKZIKBNQGKONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5S/c1-2-7-18-12(15)8-10-3-5-11(6-4-10)19(16,17)13-9-14/h2-6H,1,7-8H2.
What are the key properties of prop-2-enyl 2-(4-isocyanatosulfonylphenyl)acetate?
prop-2-enyl 2-(4-isocyanatosulfonylphenyl)acetate has a molecular weight of 281.29 g/mol, XLogP of 0.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(4-isocyanatosulfonylphenyl)acetate is sourced from PubChem (CID 22347435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).