sodium 2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonate

C15H13NaO5S — CID 23691012

IUPACsodium 2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonate
SMILESO=C(c1ccc(Cc2ccccc2)cc1)C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H14O5S.Na/c16-14(15(17)21(18,19)20)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;/h1-9,15,17H,10H2,(H,18,19,20);/q;+1/p-1
InChIKeyKMQYUYOVFSDMIQ-UHFFFAOYSA-M
MW328.32 g/mol
LogP-1.67
Rot. Bonds5

About sodium 2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonate

sodium 2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonate (PubChem CID 23691012) has the molecular formula C15H13NaO5S and a molecular weight of 328.32 g/mol. Its IUPAC name is sodium 2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonate.

Molecular Properties

Compound Namesodium 2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonate
PubChem CID23691012
Molecular FormulaC15H13NaO5S
Molecular Weight328.32 g/mol
Exact Mass328.04
IUPAC Namesodium 2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonate
SMILESO=C(c1ccc(Cc2ccccc2)cc1)C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H14O5S.Na/c16-14(15(17)21(18,19)20)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;/h1-9,15,17H,10H2,(H,18,19,20);/q;+1/p-1
InChIKeyKMQYUYOVFSDMIQ-UHFFFAOYSA-M
XLogP-1.67
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 5-1.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxy-1-(4-phenylphenyl)ethan-1-one
CID 344659
1-(1,1'-Biphenyl)-4-yl-2,2-dihydroxyethanone
CID 14364
Usaf DO-2
CID 101556
1,1'-(Biphenyl-4,4'-diyl)bis(2,2-dihydroxyethanone)
CID 517920
Glyoxal, (p-phenethylphenyl)-, compd. with sodium bisulfite
CID 23691013
(4-Benzyl-phenyl)-oxo-acetaldehyde, bisulfite
CID 18122
1-Hydroxy-2-oxo-2-(4-phenethylphenyl)ethanesulfonic acid
CID 18124
Disodium alpha,alpha'-dihydroxy-beta,beta'-dioxo-4,4'-biphenyldiethanesulfonate
CID 134521
1-Hydroxy-2-[4-[4-(2-hydroxy-2-sulfo-acetyl)phenyl]phenyl]-2-oxo-ethanesulfonic acid
CID 134522
1-Hydroxy-2-[2-[2-(2-hydroxy-2-sulfo-acetyl)phenyl]phenyl]-2-oxo-ethanesulfonic acid
CID 5270464
1-Hydroxy-2-oxo-2-(4-phenylphenyl)ethanesulfonic acid
CID 5273908
Oxo-(4-{2-[4-(2-oxo-acetyl)-phenyl]-ethyl}-phenyl)-acetaldehyde, dihydrate
CID 5273910

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonate?
The IUPAC name of sodium 2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonate (CID 23691012) is sodium 2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonate.
What is the SMILES notation for sodium 2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonate?
The canonical SMILES for sodium 2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonate is O=C(c1ccc(Cc2ccccc2)cc1)C(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonate?
The InChIKey is KMQYUYOVFSDMIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14O5S.Na/c16-14(15(17)21(18,19)20)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;/h1-9,15,17H,10H2,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonate?
sodium 2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonate has a molecular weight of 328.32 g/mol, XLogP of -1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonate is sourced from PubChem (CID 23691012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).