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

C15H16O3S — CID 19769457

IUPAC4-methyl-2-(2-phenylethyl)benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCc2ccccc2)c1
InChIInChI=1S/C15H16O3S/c1-12-7-10-15(19(16,17)18)14(11-12)9-8-13-5-3-2-4-6-13/h2-7,10-11H,8-9H2,1H3,(H,16,17,18)
InChIKeyFDSCGIYYUUHTSU-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.03
Rot. Bonds4

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

4-methyl-2-(2-phenylethyl)benzenesulfonic acid (PubChem CID 19769457) has the molecular formula C15H16O3S and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-methyl-2-(2-phenylethyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-(2-phenylethyl)benzenesulfonic acid
PubChem CID19769457
Molecular FormulaC15H16O3S
Molecular Weight276.36 g/mol
Exact Mass276.08
IUPAC Name4-methyl-2-(2-phenylethyl)benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCc2ccccc2)c1
InChIInChI=1S/C15H16O3S/c1-12-7-10-15(19(16,17)18)14(11-12)9-8-13-5-3-2-4-6-13/h2-7,10-11H,8-9H2,1H3,(H,16,17,18)
InChIKeyFDSCGIYYUUHTSU-UHFFFAOYSA-N
XLogP3.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(2-phenylmethoxyethyl)benzenesulfonic acid
CID 87200037
4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid
CID 129185635
4-methyl-2-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonic acid
CID 54384107
4-methyl-2-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]benzenesulfonic acid
CID 54250419
4-methyl-2-[2-(4-phenoxyphenoxy)ethyl]benzenesulfonic acid
CID 54406005
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
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]benzenesulfonic acid
CID 87923178
2-(2-formamidoethyl)-4-methylbenzenesulfonic acid
CID 88823138
4-methyl-2-(2-oxopropyl)benzenesulfonic acid
CID 19030411
2-(hydroxymethyl)-4-methylbenzenesulfonic acid;pyridine
CID 173060595

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-phenylethyl)benzenesulfonic acid?
The IUPAC name of 4-methyl-2-(2-phenylethyl)benzenesulfonic acid (CID 19769457) is 4-methyl-2-(2-phenylethyl)benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-(2-phenylethyl)benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-(2-phenylethyl)benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CCc2ccccc2)c1.
What is the InChIKey of 4-methyl-2-(2-phenylethyl)benzenesulfonic acid?
The InChIKey is FDSCGIYYUUHTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S/c1-12-7-10-15(19(16,17)18)14(11-12)9-8-13-5-3-2-4-6-13/h2-7,10-11H,8-9H2,1H3,(H,16,17,18).
What are the key properties of 4-methyl-2-(2-phenylethyl)benzenesulfonic acid?
4-methyl-2-(2-phenylethyl)benzenesulfonic acid has a molecular weight of 276.36 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-phenylethyl)benzenesulfonic acid is sourced from PubChem (CID 19769457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).