sodium 4-(2-methylprop-2-enoxy)benzenesulfonate

C10H11NaO4S — CID 23677970

IUPACsodium 4-(2-methylprop-2-enoxy)benzenesulfonate
SMILESC=C(C)COc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C10H12O4S.Na/c1-8(2)7-14-9-3-5-10(6-4-9)15(11,12)13;/h3-6H,1,7H2,2H3,(H,11,12,13);/q;+1/p-1
InChIKeyQAGISKMUKULVAU-UHFFFAOYSA-M
MW250.25 g/mol
LogP-1.45
Rot. Bonds4

About sodium 4-(2-methylprop-2-enoxy)benzenesulfonate

sodium 4-(2-methylprop-2-enoxy)benzenesulfonate (PubChem CID 23677970) has the molecular formula C10H11NaO4S and a molecular weight of 250.25 g/mol. Its IUPAC name is sodium 4-(2-methylprop-2-enoxy)benzenesulfonate.

Molecular Properties

Compound Namesodium 4-(2-methylprop-2-enoxy)benzenesulfonate
PubChem CID23677970
Molecular FormulaC10H11NaO4S
Molecular Weight250.25 g/mol
Exact Mass250.03
IUPAC Namesodium 4-(2-methylprop-2-enoxy)benzenesulfonate
SMILESC=C(C)COc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C10H12O4S.Na/c1-8(2)7-14-9-3-5-10(6-4-9)15(11,12)13;/h3-6H,1,7H2,2H3,(H,11,12,13);/q;+1/p-1
InChIKeyQAGISKMUKULVAU-UHFFFAOYSA-M
XLogP-1.45
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-(2-methylprop-2-enoxy)benzenesulfonate?
The IUPAC name of sodium 4-(2-methylprop-2-enoxy)benzenesulfonate (CID 23677970) is sodium 4-(2-methylprop-2-enoxy)benzenesulfonate.
What is the SMILES notation for sodium 4-(2-methylprop-2-enoxy)benzenesulfonate?
The canonical SMILES for sodium 4-(2-methylprop-2-enoxy)benzenesulfonate is C=C(C)COc1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-(2-methylprop-2-enoxy)benzenesulfonate?
The InChIKey is QAGISKMUKULVAU-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O4S.Na/c1-8(2)7-14-9-3-5-10(6-4-9)15(11,12)13;/h3-6H,1,7H2,2H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 4-(2-methylprop-2-enoxy)benzenesulfonate?
sodium 4-(2-methylprop-2-enoxy)benzenesulfonate has a molecular weight of 250.25 g/mol, XLogP of -1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2-methylprop-2-enoxy)benzenesulfonate is sourced from PubChem (CID 23677970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).