sodium 1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonate

C16H15NaO5S — CID 23691013

IUPACsodium 1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonate
SMILESO=C(c1ccc(CCc2ccccc2)cc1)C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C16H16O5S.Na/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);/q;+1/p-1
InChIKeyRDTCFSIMDXUOBX-UHFFFAOYSA-M
MW342.35 g/mol
LogP-1.48
Rot. Bonds6

About sodium 1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonate

sodium 1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonate (PubChem CID 23691013) has the molecular formula C16H15NaO5S and a molecular weight of 342.35 g/mol. Its IUPAC name is sodium 1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonate.

Molecular Properties

Compound Namesodium 1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonate
PubChem CID23691013
Molecular FormulaC16H15NaO5S
Molecular Weight342.35 g/mol
Exact Mass342.05
IUPAC Namesodium 1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonate
SMILESO=C(c1ccc(CCc2ccccc2)cc1)C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C16H16O5S.Na/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);/q;+1/p-1
InChIKeyRDTCFSIMDXUOBX-UHFFFAOYSA-M
XLogP-1.48
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 5-1.48
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
2-(3-Benzoyl-5-hydroxymethyl-phenyl)-ethenesulfonic acid amide
CID 44366864
1,1'-(Biphenyl-4,4'-diyl)bis(2,2-dihydroxyethanone)
CID 517920
Glyoxal, (alpha-phenyl-p-tolyl)-, compd. with sodium bisulfite (1:1)
CID 23691012
(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
Oxo-{4-[4-(2-oxo-acetyl)-phenylsulfanyl]-phenyl}-acetaldehyde, di-bisulfite
CID 417299
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
2,2-Dihydroxy-1-(4-phenethylphenyl)ethanone
CID 5273909

Frequently Asked Questions

What is the IUPAC name of sodium 1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonate?
The IUPAC name of sodium 1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonate (CID 23691013) is sodium 1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonate.
What is the SMILES notation for sodium 1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonate?
The canonical SMILES for sodium 1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonate is O=C(c1ccc(CCc2ccccc2)cc1)C(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonate?
The InChIKey is RDTCFSIMDXUOBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16O5S.Na/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);/q;+1/p-1.
What are the key properties of sodium 1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonate?
sodium 1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonate has a molecular weight of 342.35 g/mol, XLogP of -1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonate is sourced from PubChem (CID 23691013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).