4-methyl-2-(2-phenylmethoxyethyl)benzenesulfonic acid

Name: 4-methyl-2-(2-phenylmethoxyethyl)benzenesulfonic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₆H₁₈O₄S — CID 87200037

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

IUPAC4-methyl-2-(2-phenylmethoxyethyl)benzenesulfonic acid

SMILESCc1ccc(S(=O)(=O)O)c(CCOCc2ccccc2)c1

InChIInChI=1S/C16H18O4S/c1-13-7-8-16(21(17,18)19)15(11-13)9-10-20-12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,17,18,19)

InChIKeyIXXUHFFWHWVWDP-UHFFFAOYSA-N

MW306.38 g/mol

LogP3.00

Rot. Bonds6

About 4-methyl-2-(2-phenylmethoxyethyl)benzenesulfonic acid

4-methyl-2-(2-phenylmethoxyethyl)benzenesulfonic acid (PubChem CID 87200037) has the molecular formula C₁₆H₁₈O₄S and a molecular weight of 306.38 g/mol. Its IUPAC name is 4-methyl-2-(2-phenylmethoxyethyl)benzenesulfonic acid.

Molecular Properties

Compound Name	4-methyl-2-(2-phenylmethoxyethyl)benzenesulfonic acid
PubChem CID	87200037
Molecular Formula	C₁₆H₁₈O₄S
Molecular Weight	306.38 g/mol
Exact Mass	306.09
IUPAC Name	4-methyl-2-(2-phenylmethoxyethyl)benzenesulfonic acid
SMILES	Cc1ccc(S(=O)(=O)O)c(CCOCc2ccccc2)c1
InChI	InChI=1S/C16H18O4S/c1-13-7-8-16(21(17,18)19)15(11-13)9-10-20-12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,17,18,19)
InChIKey	IXXUHFFWHWVWDP-UHFFFAOYSA-N
XLogP	3.00
TPSA	63.60 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	6
Heavy Atoms	21
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.38
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-phenylmethoxyethyl)benzenesulfonic acid?

The IUPAC name of 4-methyl-2-(2-phenylmethoxyethyl)benzenesulfonic acid (CID 87200037) is 4-methyl-2-(2-phenylmethoxyethyl)benzenesulfonic acid.

What is the SMILES notation for 4-methyl-2-(2-phenylmethoxyethyl)benzenesulfonic acid?

The canonical SMILES for 4-methyl-2-(2-phenylmethoxyethyl)benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CCOCc2ccccc2)c1.

What is the InChIKey of 4-methyl-2-(2-phenylmethoxyethyl)benzenesulfonic acid?

The InChIKey is IXXUHFFWHWVWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c1-13-7-8-16(21(17,18)19)15(11-13)9-10-20-12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,17,18,19).

What are the key properties of 4-methyl-2-(2-phenylmethoxyethyl)benzenesulfonic acid?

4-methyl-2-(2-phenylmethoxyethyl)benzenesulfonic acid has a molecular weight of 306.38 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-(2-phenylmethoxyethyl)benzenesulfonic acid is sourced from PubChem (CID 87200037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 87200037 — identifiers, structure, computed properties (public domain)

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