(2-methylpropan-2-yl)oxycarbonyl 2-phenylethenesulfonate

C13H16O5S — CID 57257063

IUPAC(2-methylpropan-2-yl)oxycarbonyl 2-phenylethenesulfonate
SMILESCC(C)(C)OC(=O)OS(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C13H16O5S/c1-13(2,3)17-12(14)18-19(15,16)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyCUHWMAAJSAFCMJ-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.94
Rot. Bonds3

About (2-methylpropan-2-yl)oxycarbonyl 2-phenylethenesulfonate

(2-methylpropan-2-yl)oxycarbonyl 2-phenylethenesulfonate (PubChem CID 57257063) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxycarbonyl 2-phenylethenesulfonate.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxycarbonyl 2-phenylethenesulfonate
PubChem CID57257063
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name(2-methylpropan-2-yl)oxycarbonyl 2-phenylethenesulfonate
SMILESCC(C)(C)OC(=O)OS(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C13H16O5S/c1-13(2,3)17-12(14)18-19(15,16)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyCUHWMAAJSAFCMJ-UHFFFAOYSA-N
XLogP2.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

carboxy 2-phenylethenesulfonate
CID 174718044
lanthanum;phosphanyl 2-phenylethenesulfonate
CID 175140449
sodium;hydride;propyl 2-phenylethenesulfonate
CID 174467762
hydride;2-phenylethenesulfonic acid;rubidium(1+)
CID 173085855
disodium;ethenylsulfonyl 2-phenylethenesulfonate;hydride
CID 175553273
[(E)-2-(trifluoromethylsulfonyl)ethenyl]benzene
CID 10988246
2,2-dimethyl-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoic acid
CID 68504147
tert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate
CID 134982649
methyl N-[(E)-2-phenylethenyl]sulfonylcarbamate
CID 139258056
2-phenylethenylsulfonyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 174554152
CID 161089433
CID 161089433
tert-butyl 2-phenylethenyl carbonate;2-phenylethenyl 2,2-dimethylbutanoate
CID 67574131

Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxycarbonyl 2-phenylethenesulfonate?
The IUPAC name of (2-methylpropan-2-yl)oxycarbonyl 2-phenylethenesulfonate (CID 57257063) is (2-methylpropan-2-yl)oxycarbonyl 2-phenylethenesulfonate.
What is the SMILES notation for (2-methylpropan-2-yl)oxycarbonyl 2-phenylethenesulfonate?
The canonical SMILES for (2-methylpropan-2-yl)oxycarbonyl 2-phenylethenesulfonate is CC(C)(C)OC(=O)OS(=O)(=O)C=Cc1ccccc1.
What is the InChIKey of (2-methylpropan-2-yl)oxycarbonyl 2-phenylethenesulfonate?
The InChIKey is CUHWMAAJSAFCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c1-13(2,3)17-12(14)18-19(15,16)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3.
What are the key properties of (2-methylpropan-2-yl)oxycarbonyl 2-phenylethenesulfonate?
(2-methylpropan-2-yl)oxycarbonyl 2-phenylethenesulfonate has a molecular weight of 284.33 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxycarbonyl 2-phenylethenesulfonate is sourced from PubChem (CID 57257063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).