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

C16H18O4S — CID 87200037

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 Name4-methyl-2-(2-phenylmethoxyethyl)benzenesulfonic acid
PubChem CID87200037
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name4-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
XLogP3.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(2-phenylethyl)benzenesulfonic acid
CID 19769457
4-methyl-2-[2-(4-phenoxyphenoxy)ethyl]benzenesulfonic acid
CID 54406005
4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid
CID 129185635
2-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid
CID 163510455
2-[2-[2-[2-[2-(2,2-dimethylpropanoyloxyamino)oxyethoxy]ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid
CID 175335450
4-methyl-2-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]benzenesulfonic acid
CID 54250419
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
2-[2-[2-(1-azidoethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid
CID 175497204
4-methylbenzenesulfonic acid;2-(2-phenylmethoxyethoxy)ethanol
CID 86136582
4-methyl-2-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonic acid
CID 54384107
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 175863440

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).