sodium 3,4,5-trimethylbenzenesulfonate

C9H11NaO3S — CID 20769674

IUPACsodium 3,4,5-trimethylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])cc(C)c1C.[Na+]
InChIInChI=1S/C9H12O3S.Na/c1-6-4-9(13(10,11)12)5-7(2)8(6)3;/h4-5H,1-3H3,(H,10,11,12);/q;+1/p-1
InChIKeyOTYQCKHTDKILPI-UHFFFAOYSA-M
MW222.24 g/mol
LogP-1.48
Rot. Bonds1

About sodium 3,4,5-trimethylbenzenesulfonate

sodium 3,4,5-trimethylbenzenesulfonate (PubChem CID 20769674) has the molecular formula C9H11NaO3S and a molecular weight of 222.24 g/mol. Its IUPAC name is sodium 3,4,5-trimethylbenzenesulfonate.

Molecular Properties

Compound Namesodium 3,4,5-trimethylbenzenesulfonate
PubChem CID20769674
Molecular FormulaC9H11NaO3S
Molecular Weight222.24 g/mol
Exact Mass222.03
IUPAC Namesodium 3,4,5-trimethylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])cc(C)c1C.[Na+]
InChIInChI=1S/C9H12O3S.Na/c1-6-4-9(13(10,11)12)5-7(2)8(6)3;/h4-5H,1-3H3,(H,10,11,12);/q;+1/p-1
InChIKeyOTYQCKHTDKILPI-UHFFFAOYSA-M
XLogP-1.48
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-1.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tris(3,4-dimethylbenzenesulfonate);indium(3+)
CID 18547268
gallium tris(3,4-dimethylbenzenesulfonate)
CID 22603969
silver 4-hydroxy-3-methylbenzenesulfonate
CID 174992481
sodium 4-methyl-3,5-dinitrobenzenesulfonate
CID 14323984
sodium 4-ethoxy-3-methylbenzenesulfonate
CID 112705045
sodium 3-methylbenzenesulfonate
CID 23684709
bis(4-amino-3-chloro-5-methylbenzenesulfonate);nickel(2+)
CID 101303858
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
potassium 6,7-dimethylnaphthalene-2-sulfonate
CID 101323807
5-(methylamino)benzene-1,3-disulfonate
CID 147455623
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
sodium 4-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxy-3,5-dimethylbenzenesulfonate
CID 87720985

Frequently Asked Questions

What is the IUPAC name of sodium 3,4,5-trimethylbenzenesulfonate?
The IUPAC name of sodium 3,4,5-trimethylbenzenesulfonate (CID 20769674) is sodium 3,4,5-trimethylbenzenesulfonate.
What is the SMILES notation for sodium 3,4,5-trimethylbenzenesulfonate?
The canonical SMILES for sodium 3,4,5-trimethylbenzenesulfonate is Cc1cc(S(=O)(=O)[O-])cc(C)c1C.[Na+].
What is the InChIKey of sodium 3,4,5-trimethylbenzenesulfonate?
The InChIKey is OTYQCKHTDKILPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O3S.Na/c1-6-4-9(13(10,11)12)5-7(2)8(6)3;/h4-5H,1-3H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 3,4,5-trimethylbenzenesulfonate?
sodium 3,4,5-trimethylbenzenesulfonate has a molecular weight of 222.24 g/mol, XLogP of -1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,4,5-trimethylbenzenesulfonate is sourced from PubChem (CID 20769674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).