naphthalen-1-ylsulfonyl 2-methylprop-2-eneperoxoate

C14H12O5S — CID 140561168

IUPACnaphthalen-1-ylsulfonyl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C14H12O5S/c1-10(2)14(15)18-19-20(16,17)13-9-5-7-11-6-3-4-8-12(11)13/h3-9H,1H2,2H3
InChIKeyIRVMEKUWIMRUMA-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.58
Rot. Bonds4

About naphthalen-1-ylsulfonyl 2-methylprop-2-eneperoxoate

naphthalen-1-ylsulfonyl 2-methylprop-2-eneperoxoate (PubChem CID 140561168) has the molecular formula C14H12O5S and a molecular weight of 292.31 g/mol. Its IUPAC name is naphthalen-1-ylsulfonyl 2-methylprop-2-eneperoxoate.

Molecular Properties

Compound Namenaphthalen-1-ylsulfonyl 2-methylprop-2-eneperoxoate
PubChem CID140561168
Molecular FormulaC14H12O5S
Molecular Weight292.31 g/mol
Exact Mass292.04
IUPAC Namenaphthalen-1-ylsulfonyl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C14H12O5S/c1-10(2)14(15)18-19-20(16,17)13-9-5-7-11-6-3-4-8-12(11)13/h3-9H,1H2,2H3
InChIKeyIRVMEKUWIMRUMA-UHFFFAOYSA-N
XLogP2.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylsulfonyl 2-methylprop-2-eneperoxoate?
The IUPAC name of naphthalen-1-ylsulfonyl 2-methylprop-2-eneperoxoate (CID 140561168) is naphthalen-1-ylsulfonyl 2-methylprop-2-eneperoxoate.
What is the SMILES notation for naphthalen-1-ylsulfonyl 2-methylprop-2-eneperoxoate?
The canonical SMILES for naphthalen-1-ylsulfonyl 2-methylprop-2-eneperoxoate is C=C(C)C(=O)OOS(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of naphthalen-1-ylsulfonyl 2-methylprop-2-eneperoxoate?
The InChIKey is IRVMEKUWIMRUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5S/c1-10(2)14(15)18-19-20(16,17)13-9-5-7-11-6-3-4-8-12(11)13/h3-9H,1H2,2H3.
What are the key properties of naphthalen-1-ylsulfonyl 2-methylprop-2-eneperoxoate?
naphthalen-1-ylsulfonyl 2-methylprop-2-eneperoxoate has a molecular weight of 292.31 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylsulfonyl 2-methylprop-2-eneperoxoate is sourced from PubChem (CID 140561168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).