naphthalen-1-ylsulfonyl prop-2-eneperoxoate

C13H10O5S — CID 141219557

IUPACnaphthalen-1-ylsulfonyl prop-2-eneperoxoate
SMILESC=CC(=O)OOS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C13H10O5S/c1-2-13(14)17-18-19(15,16)12-9-5-7-10-6-3-4-8-11(10)12/h2-9H,1H2
InChIKeyXQJFMZVMDFDWRJ-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.19
Rot. Bonds4

About naphthalen-1-ylsulfonyl prop-2-eneperoxoate

naphthalen-1-ylsulfonyl prop-2-eneperoxoate (PubChem CID 141219557) has the molecular formula C13H10O5S and a molecular weight of 278.29 g/mol. Its IUPAC name is naphthalen-1-ylsulfonyl prop-2-eneperoxoate.

Molecular Properties

Compound Namenaphthalen-1-ylsulfonyl prop-2-eneperoxoate
PubChem CID141219557
Molecular FormulaC13H10O5S
Molecular Weight278.29 g/mol
Exact Mass278.02
IUPAC Namenaphthalen-1-ylsulfonyl prop-2-eneperoxoate
SMILESC=CC(=O)OOS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C13H10O5S/c1-2-13(14)17-18-19(15,16)12-9-5-7-10-6-3-4-8-11(10)12/h2-9H,1H2
InChIKeyXQJFMZVMDFDWRJ-UHFFFAOYSA-N
XLogP2.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.19
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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Related Compounds

naphthalen-1-ylsulfonyl 2-methylprop-2-eneperoxoate
CID 140561168
calcium;sodium;carboxy naphthalene-1-sulfonate;hydride
CID 175313978
formaldehyde;methyl naphthalene-1-sulfonate
CID 87369958
naphthalen-1-yl prop-2-enoate
CID 10192638
naphthalene;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
CID 175041270
[(E)-prop-1-enyl] naphthalene-1-sulfonate
CID 91388365
barium(2+);hydride;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
CID 174997305
tert-butyl naphthalene-1-sulfonate
CID 22062611
naphthalen-1-ylsulfonyloxysulfinyl naphthalene-1-sulfonate
CID 174434530
naphthalene-1-sulfonic acid
CID 158712346
Dialuminumtris[methylenebisnaphthalenesulfonate]
CID 118856365
N-naphthalen-1-ylsulfonylpent-4-enamide
CID 99857404

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylsulfonyl prop-2-eneperoxoate?
The IUPAC name of naphthalen-1-ylsulfonyl prop-2-eneperoxoate (CID 141219557) is naphthalen-1-ylsulfonyl prop-2-eneperoxoate.
What is the SMILES notation for naphthalen-1-ylsulfonyl prop-2-eneperoxoate?
The canonical SMILES for naphthalen-1-ylsulfonyl prop-2-eneperoxoate is C=CC(=O)OOS(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of naphthalen-1-ylsulfonyl prop-2-eneperoxoate?
The InChIKey is XQJFMZVMDFDWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O5S/c1-2-13(14)17-18-19(15,16)12-9-5-7-10-6-3-4-8-11(10)12/h2-9H,1H2.
What are the key properties of naphthalen-1-ylsulfonyl prop-2-eneperoxoate?
naphthalen-1-ylsulfonyl prop-2-eneperoxoate has a molecular weight of 278.29 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylsulfonyl prop-2-eneperoxoate is sourced from PubChem (CID 141219557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).