Naphthalen-1-ylsulfonyl 2-methylprop-2-eneperoxoate

Name: Naphthalen-1-ylsulfonyl 2-methylprop-2-eneperoxoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₄H₁₂O₅S — CID 140561168

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	Naphthalen-1-ylsulfonyl 2-methylprop-2-eneperoxoate
PubChem CID	140561168
Molecular Formula	C₁₄H₁₂O₅S
Molecular Weight	292.31 g/mol
Exact Mass	292.04
IUPAC Name	naphthalen-1-ylsulfonyl 2-methylprop-2-eneperoxoate
SMILES	C=C(C)C(=O)OOS(=O)(=O)c1cccc2ccccc12
InChI	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
InChIKey	IRVMEKUWIMRUMA-UHFFFAOYSA-N
XLogP	2.58
TPSA	69.67 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	20
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	292.31
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

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).

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Sources

PubChem CID 140561168 — identifiers, structure, computed properties (public domain)

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