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

C20H18O4S — CID 54384791

IUPAC2-hydroxy-4-phenyl-5-(1-phenylethyl)benzenesulfonic acid
SMILESCC(c1ccccc1)c1cc(S(=O)(=O)O)c(O)cc1-c1ccccc1
InChIInChI=1S/C20H18O4S/c1-14(15-8-4-2-5-9-15)17-13-20(25(22,23)24)19(21)12-18(17)16-10-6-3-7-11-16/h2-14,21H,1H3,(H,22,23,24)
InChIKeyVCLNTXMSMCCGQU-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.46
Rot. Bonds4

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

2-hydroxy-4-phenyl-5-(1-phenylethyl)benzenesulfonic acid (PubChem CID 54384791) has the molecular formula C20H18O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-hydroxy-4-phenyl-5-(1-phenylethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-4-phenyl-5-(1-phenylethyl)benzenesulfonic acid
PubChem CID54384791
Molecular FormulaC20H18O4S
Molecular Weight354.43 g/mol
Exact Mass354.09
IUPAC Name2-hydroxy-4-phenyl-5-(1-phenylethyl)benzenesulfonic acid
SMILESCC(c1ccccc1)c1cc(S(=O)(=O)O)c(O)cc1-c1ccccc1
InChIInChI=1S/C20H18O4S/c1-14(15-8-4-2-5-9-15)17-13-20(25(22,23)24)19(21)12-18(17)16-10-6-3-7-11-16/h2-14,21H,1H3,(H,22,23,24)
InChIKeyVCLNTXMSMCCGQU-UHFFFAOYSA-N
XLogP4.46
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.46
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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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-phenyl-5-(1-phenylethyl)benzenesulfonic acid?
The IUPAC name of 2-hydroxy-4-phenyl-5-(1-phenylethyl)benzenesulfonic acid (CID 54384791) is 2-hydroxy-4-phenyl-5-(1-phenylethyl)benzenesulfonic acid.
What is the SMILES notation for 2-hydroxy-4-phenyl-5-(1-phenylethyl)benzenesulfonic acid?
The canonical SMILES for 2-hydroxy-4-phenyl-5-(1-phenylethyl)benzenesulfonic acid is CC(c1ccccc1)c1cc(S(=O)(=O)O)c(O)cc1-c1ccccc1.
What is the InChIKey of 2-hydroxy-4-phenyl-5-(1-phenylethyl)benzenesulfonic acid?
The InChIKey is VCLNTXMSMCCGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4S/c1-14(15-8-4-2-5-9-15)17-13-20(25(22,23)24)19(21)12-18(17)16-10-6-3-7-11-16/h2-14,21H,1H3,(H,22,23,24).
What are the key properties of 2-hydroxy-4-phenyl-5-(1-phenylethyl)benzenesulfonic acid?
2-hydroxy-4-phenyl-5-(1-phenylethyl)benzenesulfonic acid has a molecular weight of 354.43 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-phenyl-5-(1-phenylethyl)benzenesulfonic acid is sourced from PubChem (CID 54384791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).