sodium 4-(3-methylbutyl)benzenesulfonate

C11H15NaO3S — CID 23686331

IUPACsodium 4-(3-methylbutyl)benzenesulfonate
SMILESCC(C)CCc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C11H16O3S.Na/c1-9(2)3-4-10-5-7-11(8-6-10)15(12,13)14;/h5-9H,3-4H2,1-2H3,(H,12,13,14);/q;+1/p-1
InChIKeyOJHHTIFTIVVKTO-UHFFFAOYSA-M
MW250.29 g/mol
LogP-0.82
Rot. Bonds4

About sodium 4-(3-methylbutyl)benzenesulfonate

sodium 4-(3-methylbutyl)benzenesulfonate (PubChem CID 23686331) has the molecular formula C11H15NaO3S and a molecular weight of 250.29 g/mol. Its IUPAC name is sodium 4-(3-methylbutyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 4-(3-methylbutyl)benzenesulfonate
PubChem CID23686331
Molecular FormulaC11H15NaO3S
Molecular Weight250.29 g/mol
Exact Mass250.06
IUPAC Namesodium 4-(3-methylbutyl)benzenesulfonate
SMILESCC(C)CCc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C11H16O3S.Na/c1-9(2)3-4-10-5-7-11(8-6-10)15(12,13)14;/h5-9H,3-4H2,1-2H3,(H,12,13,14);/q;+1/p-1
InChIKeyOJHHTIFTIVVKTO-UHFFFAOYSA-M
XLogP-0.82
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 5-0.82
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-(3-methylbutyl)benzenesulfonate?
The IUPAC name of sodium 4-(3-methylbutyl)benzenesulfonate (CID 23686331) is sodium 4-(3-methylbutyl)benzenesulfonate.
What is the SMILES notation for sodium 4-(3-methylbutyl)benzenesulfonate?
The canonical SMILES for sodium 4-(3-methylbutyl)benzenesulfonate is CC(C)CCc1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-(3-methylbutyl)benzenesulfonate?
The InChIKey is OJHHTIFTIVVKTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16O3S.Na/c1-9(2)3-4-10-5-7-11(8-6-10)15(12,13)14;/h5-9H,3-4H2,1-2H3,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 4-(3-methylbutyl)benzenesulfonate?
sodium 4-(3-methylbutyl)benzenesulfonate has a molecular weight of 250.29 g/mol, XLogP of -0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(3-methylbutyl)benzenesulfonate is sourced from PubChem (CID 23686331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).