trisodium;2-acetylbenzene-1,3,5-trisulfonate

C8H5Na3O10S3 — CID 176907358

IUPACtrisodium;2-acetylbenzene-1,3,5-trisulfonate
SMILESCC(=O)c1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C8H8O10S3.3Na/c1-4(9)8-6(20(13,14)15)2-5(19(10,11)12)3-7(8)21(16,17)18;;;/h2-3H,1H3,(H,10,11,12)(H,13,14,15)(H,16,17,18);;;/q;3*+1/p-3
InChIKeyAHSQIXFVHSWYRV-UHFFFAOYSA-K
MW426.29 g/mol
LogP-10.39
Rot. Bonds4

About trisodium;2-acetylbenzene-1,3,5-trisulfonate

trisodium;2-acetylbenzene-1,3,5-trisulfonate (PubChem CID 176907358) has the molecular formula C8H5Na3O10S3 and a molecular weight of 426.29 g/mol. Its IUPAC name is trisodium;2-acetylbenzene-1,3,5-trisulfonate.

Molecular Properties

Compound Nametrisodium;2-acetylbenzene-1,3,5-trisulfonate
PubChem CID176907358
Molecular FormulaC8H5Na3O10S3
Molecular Weight426.29 g/mol
Exact Mass425.87
IUPAC Nametrisodium;2-acetylbenzene-1,3,5-trisulfonate
SMILESCC(=O)c1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C8H8O10S3.3Na/c1-4(9)8-6(20(13,14)15)2-5(19(10,11)12)3-7(8)21(16,17)18;;;/h2-3H,1H3,(H,10,11,12)(H,13,14,15)(H,16,17,18);;;/q;3*+1/p-3
InChIKeyAHSQIXFVHSWYRV-UHFFFAOYSA-K
XLogP-10.39
TPSA188.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 5-10.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 6451277
CID 6451277
trilithium;2-aminobenzene-1,3,5-trisulfonate
CID 101305556
disodium;4-ethylbenzene-1,3-disulfonate
CID 18724659
trisodium;2,5-disulfonatobenzoate
CID 45357667
sodium 3,4,5-trimethylbenzenesulfonate
CID 20769674
disodium;7-methylnaphthalene-1,3-disulfonate
CID 20739188
5-sulfonatobenzene-1,3-dicarboxylate;tris(tetramethylphosphanium)
CID 18764713
tris(dimethylphosphanium);5-sulfonatobenzene-1,3-dicarboxylate
CID 161109124
CID 6328183
CID 6328183
disodium;4-[3-[2,6-di(propan-2-yl)-4-sulfonatophenyl]iminobutan-2-ylideneamino]-3,5-di(propan-2-yl)benzenesulfonate
CID 102520147
disodium;6-borononaphthalene-1,3-disulfonate
CID 25229311
potassium;sodium;pentakis(3-acetyl-5-(2-methoxyethoxycarbonyl)benzenesulfonate);methane
CID 160653744

Frequently Asked Questions

What is the IUPAC name of trisodium;2-acetylbenzene-1,3,5-trisulfonate?
The IUPAC name of trisodium;2-acetylbenzene-1,3,5-trisulfonate (CID 176907358) is trisodium;2-acetylbenzene-1,3,5-trisulfonate.
What is the SMILES notation for trisodium;2-acetylbenzene-1,3,5-trisulfonate?
The canonical SMILES for trisodium;2-acetylbenzene-1,3,5-trisulfonate is CC(=O)c1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-acetylbenzene-1,3,5-trisulfonate?
The InChIKey is AHSQIXFVHSWYRV-UHFFFAOYSA-K. The full InChI is InChI=1S/C8H8O10S3.3Na/c1-4(9)8-6(20(13,14)15)2-5(19(10,11)12)3-7(8)21(16,17)18;;;/h2-3H,1H3,(H,10,11,12)(H,13,14,15)(H,16,17,18);;;/q;3*+1/p-3.
What are the key properties of trisodium;2-acetylbenzene-1,3,5-trisulfonate?
trisodium;2-acetylbenzene-1,3,5-trisulfonate has a molecular weight of 426.29 g/mol, XLogP of -10.39, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-acetylbenzene-1,3,5-trisulfonate is sourced from PubChem (CID 176907358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).