4-hydroxy-2-methyl-5-(1-phenylethyl)benzenesulfonic acid

C15H16O4S — CID 19033725

IUPAC4-hydroxy-2-methyl-5-(1-phenylethyl)benzenesulfonic acid
SMILESCc1cc(O)c(C(C)c2ccccc2)cc1S(=O)(=O)O
InChIInChI=1S/C15H16O4S/c1-10-8-14(16)13(9-15(10)20(17,18)19)11(2)12-6-4-3-5-7-12/h3-9,11,16H,1-2H3,(H,17,18,19)
InChIKeyRAELUCKVLHXENQ-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.10
Rot. Bonds3

About 4-hydroxy-2-methyl-5-(1-phenylethyl)benzenesulfonic acid

4-hydroxy-2-methyl-5-(1-phenylethyl)benzenesulfonic acid (PubChem CID 19033725) has the molecular formula C15H16O4S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-5-(1-phenylethyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-hydroxy-2-methyl-5-(1-phenylethyl)benzenesulfonic acid
PubChem CID19033725
Molecular FormulaC15H16O4S
Molecular Weight292.36 g/mol
Exact Mass292.08
IUPAC Name4-hydroxy-2-methyl-5-(1-phenylethyl)benzenesulfonic acid
SMILESCc1cc(O)c(C(C)c2ccccc2)cc1S(=O)(=O)O
InChIInChI=1S/C15H16O4S/c1-10-8-14(16)13(9-15(10)20(17,18)19)11(2)12-6-4-3-5-7-12/h3-9,11,16H,1-2H3,(H,17,18,19)
InChIKeyRAELUCKVLHXENQ-UHFFFAOYSA-N
XLogP3.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-phenyl-5-(1-phenylethyl)benzenesulfonic acid
CID 54384791
2-hydroxy-4-methyl-3,5-bis(1-phenylethyl)benzenesulfonic acid
CID 19033629
5-(1,3-diphenylbutyl)-2-hydroxy-4-methylbenzenesulfonic acid
CID 19033723
2,5-dimethyl-4-(1-phenylethyl)phenol
CID 44719973
4-hydroxy-2-phenyl-5-(1-phenylethyl)benzene-1,3-disulfonic acid
CID 19033746
2,5-dihydroxy-4-(1-phenylethyl)benzoic acid
CID 21413983
azane;4-hydroxy-6-methylbenzene-1,3-disulfonic acid
CID 146681212
4-(1-phenylethyl)benzene-1,3-diol
CID 11171903
4-[(1R)-1-phenylethyl]benzene-1,3-diol
CID 139072584
2-tert-butyl-4-methyl-5-[(1R)-1-phenylethyl]phenol
CID 1270910
4-fluoro-2-(1-phenylethyl)phenol
CID 83382544
6-(1-phenylethyl)-1,3-benzodioxol-5-ol
CID 13035012

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-5-(1-phenylethyl)benzenesulfonic acid?
The IUPAC name of 4-hydroxy-2-methyl-5-(1-phenylethyl)benzenesulfonic acid (CID 19033725) is 4-hydroxy-2-methyl-5-(1-phenylethyl)benzenesulfonic acid.
What is the SMILES notation for 4-hydroxy-2-methyl-5-(1-phenylethyl)benzenesulfonic acid?
The canonical SMILES for 4-hydroxy-2-methyl-5-(1-phenylethyl)benzenesulfonic acid is Cc1cc(O)c(C(C)c2ccccc2)cc1S(=O)(=O)O.
What is the InChIKey of 4-hydroxy-2-methyl-5-(1-phenylethyl)benzenesulfonic acid?
The InChIKey is RAELUCKVLHXENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4S/c1-10-8-14(16)13(9-15(10)20(17,18)19)11(2)12-6-4-3-5-7-12/h3-9,11,16H,1-2H3,(H,17,18,19).
What are the key properties of 4-hydroxy-2-methyl-5-(1-phenylethyl)benzenesulfonic acid?
4-hydroxy-2-methyl-5-(1-phenylethyl)benzenesulfonic acid has a molecular weight of 292.36 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-5-(1-phenylethyl)benzenesulfonic acid is sourced from PubChem (CID 19033725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).