Methanesulfonic acid;3-methyl-2-phenylchromen-4-one

Name: Methanesulfonic acid;3-methyl-2-phenylchromen-4-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₇H₁₆O₅S — CID 172814371

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

IUPACmethanesulfonic acid;3-methyl-2-phenylchromen-4-one

SMILESCS(=O)(=O)O.Cc1c(-c2ccccc2)oc2ccccc2c1=O

InChIInChI=1S/C16H12O2.CH4O3S/c1-11-15(17)13-9-5-6-10-14(13)18-16(11)12-7-3-2-4-8-12;1-5(2,3)4/h2-10H,1H3;1H3,(H,2,3,4)

InChIKeySPQDJPOEFIJXTJ-UHFFFAOYSA-N

MW332.38 g/mol

LogP3.27

Rot. Bonds1

About Methanesulfonic acid;3-methyl-2-phenylchromen-4-one

Methanesulfonic acid;3-methyl-2-phenylchromen-4-one (PubChem CID 172814371) has the molecular formula C₁₇H₁₆O₅S and a molecular weight of 332.38 g/mol. Its IUPAC name is methanesulfonic acid;3-methyl-2-phenylchromen-4-one.

Molecular Properties

Compound Name	Methanesulfonic acid;3-methyl-2-phenylchromen-4-one
PubChem CID	172814371
Molecular Formula	C₁₇H₁₆O₅S
Molecular Weight	332.38 g/mol
Exact Mass	332.07
IUPAC Name	methanesulfonic acid;3-methyl-2-phenylchromen-4-one
SMILES	CS(=O)(=O)O.Cc1c(-c2ccccc2)oc2ccccc2c1=O
InChI	InChI=1S/C16H12O2.CH4O3S/c1-11-15(17)13-9-5-6-10-14(13)18-16(11)12-7-3-2-4-8-12;1-5(2,3)4/h2-10H,1H3;1H3,(H,2,3,4)
InChIKey	SPQDJPOEFIJXTJ-UHFFFAOYSA-N
XLogP	3.27
TPSA	84.58 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	1
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.38
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methanesulfonic acid;3-methyl-2-phenylchromen-4-one?

The IUPAC name of Methanesulfonic acid;3-methyl-2-phenylchromen-4-one (CID 172814371) is methanesulfonic acid;3-methyl-2-phenylchromen-4-one.

What is the SMILES notation for Methanesulfonic acid;3-methyl-2-phenylchromen-4-one?

The canonical SMILES for Methanesulfonic acid;3-methyl-2-phenylchromen-4-one is CS(=O)(=O)O.Cc1c(-c2ccccc2)oc2ccccc2c1=O.

What is the InChIKey of Methanesulfonic acid;3-methyl-2-phenylchromen-4-one?

The InChIKey is SPQDJPOEFIJXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2.CH4O3S/c1-11-15(17)13-9-5-6-10-14(13)18-16(11)12-7-3-2-4-8-12;1-5(2,3)4/h2-10H,1H3;1H3,(H,2,3,4).

What are the key properties of Methanesulfonic acid;3-methyl-2-phenylchromen-4-one?

Methanesulfonic acid;3-methyl-2-phenylchromen-4-one has a molecular weight of 332.38 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methanesulfonic acid;3-methyl-2-phenylchromen-4-one is sourced from PubChem (CID 172814371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 172814371 — identifiers, structure, computed properties (public domain)

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