sodium 2,3,5,6-tetramethylbenzenesulfonate

C10H13NaO3S — CID 23680619

IUPACsodium 2,3,5,6-tetramethylbenzenesulfonate
SMILESCc1cc(C)c(C)c(S(=O)(=O)[O-])c1C.[Na+]
InChIInChI=1S/C10H14O3S.Na/c1-6-5-7(2)9(4)10(8(6)3)14(11,12)13;/h5H,1-4H3,(H,11,12,13);/q;+1/p-1
InChIKeyTTYIAXZFSGAJLO-UHFFFAOYSA-M
MW236.27 g/mol
LogP-1.17
Rot. Bonds1

About sodium 2,3,5,6-tetramethylbenzenesulfonate

sodium 2,3,5,6-tetramethylbenzenesulfonate (PubChem CID 23680619) has the molecular formula C10H13NaO3S and a molecular weight of 236.27 g/mol. Its IUPAC name is sodium 2,3,5,6-tetramethylbenzenesulfonate.

Molecular Properties

Compound Namesodium 2,3,5,6-tetramethylbenzenesulfonate
PubChem CID23680619
Molecular FormulaC10H13NaO3S
Molecular Weight236.27 g/mol
Exact Mass236.05
IUPAC Namesodium 2,3,5,6-tetramethylbenzenesulfonate
SMILESCc1cc(C)c(C)c(S(=O)(=O)[O-])c1C.[Na+]
InChIInChI=1S/C10H14O3S.Na/c1-6-5-7(2)9(4)10(8(6)3)14(11,12)13;/h5H,1-4H3,(H,11,12,13);/q;+1/p-1
InChIKeyTTYIAXZFSGAJLO-UHFFFAOYSA-M
XLogP-1.17
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-1.17
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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Frequently Asked Questions

What is the IUPAC name of sodium 2,3,5,6-tetramethylbenzenesulfonate?
The IUPAC name of sodium 2,3,5,6-tetramethylbenzenesulfonate (CID 23680619) is sodium 2,3,5,6-tetramethylbenzenesulfonate.
What is the SMILES notation for sodium 2,3,5,6-tetramethylbenzenesulfonate?
The canonical SMILES for sodium 2,3,5,6-tetramethylbenzenesulfonate is Cc1cc(C)c(C)c(S(=O)(=O)[O-])c1C.[Na+].
What is the InChIKey of sodium 2,3,5,6-tetramethylbenzenesulfonate?
The InChIKey is TTYIAXZFSGAJLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14O3S.Na/c1-6-5-7(2)9(4)10(8(6)3)14(11,12)13;/h5H,1-4H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 2,3,5,6-tetramethylbenzenesulfonate?
sodium 2,3,5,6-tetramethylbenzenesulfonate has a molecular weight of 236.27 g/mol, XLogP of -1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3,5,6-tetramethylbenzenesulfonate is sourced from PubChem (CID 23680619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).