sodium 2-acetyl-6-hydroxybenzenesulfonate

C8H7NaO5S — CID 23674837

IUPACsodium 2-acetyl-6-hydroxybenzenesulfonate
SMILESCC(=O)c1cccc(O)c1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H8O5S.Na/c1-5(9)6-3-2-4-7(10)8(6)14(11,12)13;/h2-4,10H,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyYESIKIBMEAHQOG-UHFFFAOYSA-M
MW238.20 g/mol
LogP-2.50
Rot. Bonds2

About sodium 2-acetyl-6-hydroxybenzenesulfonate

sodium 2-acetyl-6-hydroxybenzenesulfonate (PubChem CID 23674837) has the molecular formula C8H7NaO5S and a molecular weight of 238.20 g/mol. Its IUPAC name is sodium 2-acetyl-6-hydroxybenzenesulfonate.

Molecular Properties

Compound Namesodium 2-acetyl-6-hydroxybenzenesulfonate
PubChem CID23674837
Molecular FormulaC8H7NaO5S
Molecular Weight238.20 g/mol
Exact Mass237.99
IUPAC Namesodium 2-acetyl-6-hydroxybenzenesulfonate
SMILESCC(=O)c1cccc(O)c1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H8O5S.Na/c1-5(9)6-3-2-4-7(10)8(6)14(11,12)13;/h2-4,10H,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyYESIKIBMEAHQOG-UHFFFAOYSA-M
XLogP-2.50
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 5-2.50
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-acetyl-6-fluorobenzenesulfonamide
CID 130511417
cerium;1-(2-hydroxyphenyl)ethanone
CID 174280590
bis(1-(2-hydroxyphenyl)ethanone);zirconium
CID 87865139
calcium 3-prop-1-en-2-ylbenzene-1,2-disulfonate
CID 126569049
sodium 2-dodecyl-6-hydroxybenzenesulfonate
CID 23675407
potassium;3-acetyl-2-hydroxybenzoate;dihydrate
CID 67923270
1-(2-acetylphenyl)ethanone;methane
CID 158210616
2,6-dimethylbenzenesulfonate
CID 3015432
3-acetyl-2-methylbenzenesulfonic acid
CID 23042311
(2-acetyl-6-hydroxyphenyl) acetate
CID 586390
sodium 2-prop-1-en-2-ylbenzenesulfonate
CID 23706375
potassium 2,6-dimethylbenzenesulfonate
CID 23703042

Frequently Asked Questions

What is the IUPAC name of sodium 2-acetyl-6-hydroxybenzenesulfonate?
The IUPAC name of sodium 2-acetyl-6-hydroxybenzenesulfonate (CID 23674837) is sodium 2-acetyl-6-hydroxybenzenesulfonate.
What is the SMILES notation for sodium 2-acetyl-6-hydroxybenzenesulfonate?
The canonical SMILES for sodium 2-acetyl-6-hydroxybenzenesulfonate is CC(=O)c1cccc(O)c1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-acetyl-6-hydroxybenzenesulfonate?
The InChIKey is YESIKIBMEAHQOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O5S.Na/c1-5(9)6-3-2-4-7(10)8(6)14(11,12)13;/h2-4,10H,1H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 2-acetyl-6-hydroxybenzenesulfonate?
sodium 2-acetyl-6-hydroxybenzenesulfonate has a molecular weight of 238.20 g/mol, XLogP of -2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-acetyl-6-hydroxybenzenesulfonate is sourced from PubChem (CID 23674837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).