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

C16H16O6S — CID 13340067

IUPAC1-hydroxy-2-oxo-2-[4-(2-phenylethoxy)phenyl]ethanesulfonic acid
SMILESO=C(c1ccc(OCCc2ccccc2)cc1)C(O)S(=O)(=O)O
InChIInChI=1S/C16H16O6S/c17-15(16(18)23(19,20)21)13-6-8-14(9-7-13)22-11-10-12-4-2-1-3-5-12/h1-9,16,18H,10-11H2,(H,19,20,21)
InChIKeyDQNWRPGWUDTNNX-UHFFFAOYSA-N
MW336.36 g/mol
LogP1.70
Rot. Bonds7

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

1-hydroxy-2-oxo-2-[4-(2-phenylethoxy)phenyl]ethanesulfonic acid (PubChem CID 13340067) has the molecular formula C16H16O6S and a molecular weight of 336.36 g/mol. Its IUPAC name is 1-hydroxy-2-oxo-2-[4-(2-phenylethoxy)phenyl]ethanesulfonic acid.

Molecular Properties

Compound Name1-hydroxy-2-oxo-2-[4-(2-phenylethoxy)phenyl]ethanesulfonic acid
PubChem CID13340067
Molecular FormulaC16H16O6S
Molecular Weight336.36 g/mol
Exact Mass336.07
IUPAC Name1-hydroxy-2-oxo-2-[4-(2-phenylethoxy)phenyl]ethanesulfonic acid
SMILESO=C(c1ccc(OCCc2ccccc2)cc1)C(O)S(=O)(=O)O
InChIInChI=1S/C16H16O6S/c17-15(16(18)23(19,20)21)13-6-8-14(9-7-13)22-11-10-12-4-2-1-3-5-12/h1-9,16,18H,10-11H2,(H,19,20,21)
InChIKeyDQNWRPGWUDTNNX-UHFFFAOYSA-N
XLogP1.70
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-oxoethanesulfonic acid
CID 13340087
2-[[4-(2-phenylethoxy)benzoyl]amino]acetic acid
CID 66812668
4-(2-phenylethoxy)-N-[2-[[4-(2-phenylethoxy)benzoyl]amino]phenyl]benzamide
CID 4957348
1-hydroxy-2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethanesulfonic acid
CID 13340075
N'-(4-chlorobenzoyl)-4-(2-phenylethoxy)benzohydrazide
CID 4956611
N'-[4-(3-methylbutoxy)benzoyl]-4-(2-phenylethoxy)benzohydrazide
CID 4956685
4-(2-phenylethoxy)-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 4956301
[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-phenylmethanone
CID 71349008
(2-acetylphenyl) 4-(2-phenylethoxy)benzoate
CID 23012287
naphthalen-2-yl 4-(2-phenylethoxy)benzoate
CID 23012279
[4-(2-phenylethoxy)phenyl]methyl carbamate
CID 141040425
4-(4-phenylbutoxy)benzamide
CID 11963163

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-oxo-2-[4-(2-phenylethoxy)phenyl]ethanesulfonic acid?
The IUPAC name of 1-hydroxy-2-oxo-2-[4-(2-phenylethoxy)phenyl]ethanesulfonic acid (CID 13340067) is 1-hydroxy-2-oxo-2-[4-(2-phenylethoxy)phenyl]ethanesulfonic acid.
What is the SMILES notation for 1-hydroxy-2-oxo-2-[4-(2-phenylethoxy)phenyl]ethanesulfonic acid?
The canonical SMILES for 1-hydroxy-2-oxo-2-[4-(2-phenylethoxy)phenyl]ethanesulfonic acid is O=C(c1ccc(OCCc2ccccc2)cc1)C(O)S(=O)(=O)O.
What is the InChIKey of 1-hydroxy-2-oxo-2-[4-(2-phenylethoxy)phenyl]ethanesulfonic acid?
The InChIKey is DQNWRPGWUDTNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O6S/c17-15(16(18)23(19,20)21)13-6-8-14(9-7-13)22-11-10-12-4-2-1-3-5-12/h1-9,16,18H,10-11H2,(H,19,20,21).
What are the key properties of 1-hydroxy-2-oxo-2-[4-(2-phenylethoxy)phenyl]ethanesulfonic acid?
1-hydroxy-2-oxo-2-[4-(2-phenylethoxy)phenyl]ethanesulfonic acid has a molecular weight of 336.36 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-oxo-2-[4-(2-phenylethoxy)phenyl]ethanesulfonic acid is sourced from PubChem (CID 13340067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).