1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonic acid

C16H16O5S — CID 18124

IUPAC1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonic acid
SMILESO=C(c1ccc(CCc2ccccc2)cc1)C(O)S(=O)(=O)O
InChIInChI=1S/C16H16O5S/c17-15(16(18)22(19,20)21)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11,16,18H,6-7H2,(H,19,20,21)
InChIKeyDNEOFFSEVODXSR-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.86
Rot. Bonds6

About 1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonic acid

1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonic acid (PubChem CID 18124) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is 1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonic acid.

Molecular Properties

Compound Name1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonic acid
PubChem CID18124
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Name1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonic acid
SMILESO=C(c1ccc(CCc2ccccc2)cc1)C(O)S(=O)(=O)O
InChIInChI=1S/C16H16O5S/c17-15(16(18)22(19,20)21)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11,16,18H,6-7H2,(H,19,20,21)
InChIKeyDNEOFFSEVODXSR-UHFFFAOYSA-N
XLogP1.86
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonic acid?
The IUPAC name of 1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonic acid (CID 18124) is 1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonic acid.
What is the SMILES notation for 1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonic acid?
The canonical SMILES for 1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonic acid is O=C(c1ccc(CCc2ccccc2)cc1)C(O)S(=O)(=O)O.
What is the InChIKey of 1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonic acid?
The InChIKey is DNEOFFSEVODXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S/c17-15(16(18)22(19,20)21)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11,16,18H,6-7H2,(H,19,20,21).
What are the key properties of 1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonic acid?
1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonic acid has a molecular weight of 320.37 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonic acid is sourced from PubChem (CID 18124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).