2-(4-hydroxyphenyl)-1-oxoethanesulfonic acid

C8H8O5S — CID 57056541

IUPAC2-(4-hydroxyphenyl)-1-oxoethanesulfonic acid
SMILESO=C(Cc1ccc(O)cc1)S(=O)(=O)O
InChIInChI=1S/C8H8O5S/c9-7-3-1-6(2-4-7)5-8(10)14(11,12)13/h1-4,9H,5H2,(H,11,12,13)
InChIKeyUWXKIVDQSMQNGD-UHFFFAOYSA-N
MW216.21 g/mol
LogP0.35
Rot. Bonds2

About 2-(4-hydroxyphenyl)-1-oxoethanesulfonic acid

2-(4-hydroxyphenyl)-1-oxoethanesulfonic acid (PubChem CID 57056541) has the molecular formula C8H8O5S and a molecular weight of 216.21 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-1-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-1-oxoethanesulfonic acid
PubChem CID57056541
Molecular FormulaC8H8O5S
Molecular Weight216.21 g/mol
Exact Mass216.01
IUPAC Name2-(4-hydroxyphenyl)-1-oxoethanesulfonic acid
SMILESO=C(Cc1ccc(O)cc1)S(=O)(=O)O
InChIInChI=1S/C8H8O5S/c9-7-3-1-6(2-4-7)5-8(10)14(11,12)13/h1-4,9H,5H2,(H,11,12,13)
InChIKeyUWXKIVDQSMQNGD-UHFFFAOYSA-N
XLogP0.35
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxyphenyl)acetamide;sulfuric acid
CID 155147372
1,3-bis(4-hydroxyphenyl)propan-2-one
CID 159297209
sodium 2-(4-hydroxyphenyl)acetate
CID 23664575
1-(4-hydroxyphenyl)propan-2-one
CID 7019274
2-(4-hydroxyphenyl)acetamide;dihydrate
CID 174796457
(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropane-1-sulfonic acid
CID 130230132
benzene;3-(4-hydroxyphenyl)-2-oxopropanoic acid
CID 175418924
sodium;4-ethylphenol;sulfuric acid
CID 175416212
4-(4-hydroxyphenyl)-3-oxobutanoic acid
CID 91396936
3-(4-hydroxyphenyl)-2-sulfanylidenepropanoic acid
CID 51059361
(4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate
CID 141285444
3-hydroxy-1-(4-hydroxyphenyl)butan-2-one
CID 66599101

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-1-oxoethanesulfonic acid?
The IUPAC name of 2-(4-hydroxyphenyl)-1-oxoethanesulfonic acid (CID 57056541) is 2-(4-hydroxyphenyl)-1-oxoethanesulfonic acid.
What is the SMILES notation for 2-(4-hydroxyphenyl)-1-oxoethanesulfonic acid?
The canonical SMILES for 2-(4-hydroxyphenyl)-1-oxoethanesulfonic acid is O=C(Cc1ccc(O)cc1)S(=O)(=O)O.
What is the InChIKey of 2-(4-hydroxyphenyl)-1-oxoethanesulfonic acid?
The InChIKey is UWXKIVDQSMQNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5S/c9-7-3-1-6(2-4-7)5-8(10)14(11,12)13/h1-4,9H,5H2,(H,11,12,13).
What are the key properties of 2-(4-hydroxyphenyl)-1-oxoethanesulfonic acid?
2-(4-hydroxyphenyl)-1-oxoethanesulfonic acid has a molecular weight of 216.21 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-1-oxoethanesulfonic acid is sourced from PubChem (CID 57056541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).