sodium;3-acetylbenzenesulfonic acid;hydride

C8H9NaO4S — CID 173448787

IUPACsodium;3-acetylbenzenesulfonic acid;hydride
SMILESCC(=O)c1cccc(S(=O)(=O)O)c1.[H-].[Na+]
InChIInChI=1S/C8H8O4S.Na.H/c1-6(9)7-3-2-4-8(5-7)13(10,11)12;;/h2-5H,1H3,(H,10,11,12);;/q;+1;-1
InChIKeyWKJRCUJGYQYOGU-UHFFFAOYSA-N
MW224.21 g/mol
LogP-1.75
Rot. Bonds2

About sodium;3-acetylbenzenesulfonic acid;hydride

sodium;3-acetylbenzenesulfonic acid;hydride (PubChem CID 173448787) has the molecular formula C8H9NaO4S and a molecular weight of 224.21 g/mol. Its IUPAC name is sodium;3-acetylbenzenesulfonic acid;hydride.

Molecular Properties

Compound Namesodium;3-acetylbenzenesulfonic acid;hydride
PubChem CID173448787
Molecular FormulaC8H9NaO4S
Molecular Weight224.21 g/mol
Exact Mass224.01
IUPAC Namesodium;3-acetylbenzenesulfonic acid;hydride
SMILESCC(=O)c1cccc(S(=O)(=O)O)c1.[H-].[Na+]
InChIInChI=1S/C8H8O4S.Na.H/c1-6(9)7-3-2-4-8(5-7)13(10,11)12;;/h2-5H,1H3,(H,10,11,12);;/q;+1;-1
InChIKeyWKJRCUJGYQYOGU-UHFFFAOYSA-N
XLogP-1.75
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 5-1.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-acetylbenzenesulfonic acid;hydrochloride
CID 174615071
sodium;hydride;3-sulfobenzoic acid
CID 172995778
potassium;hydride;3-sulfobenzoic acid
CID 172995739
CID 87378552
CID 87378552
3-propanoylbenzenesulfonic acid
CID 148597255
4-[(3-acetylbenzoyl)amino]benzenesulfonic acid;deuteride
CID 158960511
3-acetyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 17435348
3-acetyl-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65042547
3-acetyl-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 43420736
(2R)-2-[(3-acetylphenyl)sulfonylamino]propanoic acid
CID 29049479
(3-acetylphenyl)sulfamic acid
CID 12629151
1-[3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]phenyl]ethanone
CID 2561934

Frequently Asked Questions

What is the IUPAC name of sodium;3-acetylbenzenesulfonic acid;hydride?
The IUPAC name of sodium;3-acetylbenzenesulfonic acid;hydride (CID 173448787) is sodium;3-acetylbenzenesulfonic acid;hydride.
What is the SMILES notation for sodium;3-acetylbenzenesulfonic acid;hydride?
The canonical SMILES for sodium;3-acetylbenzenesulfonic acid;hydride is CC(=O)c1cccc(S(=O)(=O)O)c1.[H-].[Na+].
What is the InChIKey of sodium;3-acetylbenzenesulfonic acid;hydride?
The InChIKey is WKJRCUJGYQYOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4S.Na.H/c1-6(9)7-3-2-4-8(5-7)13(10,11)12;;/h2-5H,1H3,(H,10,11,12);;/q;+1;-1.
What are the key properties of sodium;3-acetylbenzenesulfonic acid;hydride?
sodium;3-acetylbenzenesulfonic acid;hydride has a molecular weight of 224.21 g/mol, XLogP of -1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-acetylbenzenesulfonic acid;hydride is sourced from PubChem (CID 173448787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).