sodium 4-propan-2-ylbenzenesulfonate

C9H11NaO3S — CID 23679813

IUPACsodium 4-propan-2-ylbenzenesulfonate
SMILESCC(C)c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C9H12O3S.Na/c1-7(2)8-3-5-9(6-4-8)13(10,11)12;/h3-7H,1-2H3,(H,10,11,12);/q;+1/p-1
InChIKeyQEKATQBVVAZOAY-UHFFFAOYSA-M
MW222.24 g/mol
LogP-1.28
Rot. Bonds2

About sodium 4-propan-2-ylbenzenesulfonate

sodium 4-propan-2-ylbenzenesulfonate (PubChem CID 23679813) has the molecular formula C9H11NaO3S and a molecular weight of 222.24 g/mol. Its IUPAC name is sodium 4-propan-2-ylbenzenesulfonate.

Molecular Properties

Compound Namesodium 4-propan-2-ylbenzenesulfonate
PubChem CID23679813
Molecular FormulaC9H11NaO3S
Molecular Weight222.24 g/mol
Exact Mass222.03
IUPAC Namesodium 4-propan-2-ylbenzenesulfonate
SMILESCC(C)c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C9H12O3S.Na/c1-7(2)8-3-5-9(6-4-8)13(10,11)12;/h3-7H,1-2H3,(H,10,11,12);/q;+1/p-1
InChIKeyQEKATQBVVAZOAY-UHFFFAOYSA-M
XLogP-1.28
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-1.28
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 4-propan-2-ylbenzenesulfonate?
The IUPAC name of sodium 4-propan-2-ylbenzenesulfonate (CID 23679813) is sodium 4-propan-2-ylbenzenesulfonate.
What is the SMILES notation for sodium 4-propan-2-ylbenzenesulfonate?
The canonical SMILES for sodium 4-propan-2-ylbenzenesulfonate is CC(C)c1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-propan-2-ylbenzenesulfonate?
The InChIKey is QEKATQBVVAZOAY-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O3S.Na/c1-7(2)8-3-5-9(6-4-8)13(10,11)12;/h3-7H,1-2H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 4-propan-2-ylbenzenesulfonate?
sodium 4-propan-2-ylbenzenesulfonate has a molecular weight of 222.24 g/mol, XLogP of -1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-propan-2-ylbenzenesulfonate is sourced from PubChem (CID 23679813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).