sodium 3-tert-butylbenzenesulfonate

C10H13NaO3S — CID 176759035

IUPACsodium 3-tert-butylbenzenesulfonate
SMILESCC(C)(C)c1cccc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C10H14O3S.Na/c1-10(2,3)8-5-4-6-9(7-8)14(11,12)13;/h4-7H,1-3H3,(H,11,12,13);/q;+1/p-1
InChIKeyAAMADLUHXLXROO-UHFFFAOYSA-M
MW236.27 g/mol
LogP-1.11
Rot. Bonds1

About sodium 3-tert-butylbenzenesulfonate

sodium 3-tert-butylbenzenesulfonate (PubChem CID 176759035) has the molecular formula C10H13NaO3S and a molecular weight of 236.27 g/mol. Its IUPAC name is sodium 3-tert-butylbenzenesulfonate.

Molecular Properties

Compound Namesodium 3-tert-butylbenzenesulfonate
PubChem CID176759035
Molecular FormulaC10H13NaO3S
Molecular Weight236.27 g/mol
Exact Mass236.05
IUPAC Namesodium 3-tert-butylbenzenesulfonate
SMILESCC(C)(C)c1cccc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C10H14O3S.Na/c1-10(2,3)8-5-4-6-9(7-8)14(11,12)13;/h4-7H,1-3H3,(H,11,12,13);/q;+1/p-1
InChIKeyAAMADLUHXLXROO-UHFFFAOYSA-M
XLogP-1.11
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 ≤ 5-1.11
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

3-tert-butylbenzenesulfonate
CID 22438691
sodium 3-methylbenzenesulfonate
CID 23684709
3-tert-butyl-N-cyclopropylbenzenesulfonamide
CID 59019434
1-(3-tert-butylphenyl)sulfonylaziridine
CID 89308656
zinc bis(4-tert-butylbenzenesulfonate)
CID 139716478
N-(2-aminoethyl)-3-tert-butylbenzenesulfonamide
CID 70646120
2-methylbutan-2-yl 3-tert-butylbenzenesulfonate
CID 22436772
tetrabutylazanium;3-(trifluoromethyl)benzenesulfonate
CID 87416588
hexasodium;bis(3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate);carbon monoxide;bis(2-methylpropane-2-thiolate);bis(rhodium)
CID 11355398
2-(3-tert-butylphenyl)sulfonylpropanoic acid
CID 70809975
silver 3-iodobenzenesulfonate
CID 139842142
lithium 3-bromobenzenesulfonate
CID 139842272

Frequently Asked Questions

What is the IUPAC name of sodium 3-tert-butylbenzenesulfonate?
The IUPAC name of sodium 3-tert-butylbenzenesulfonate (CID 176759035) is sodium 3-tert-butylbenzenesulfonate.
What is the SMILES notation for sodium 3-tert-butylbenzenesulfonate?
The canonical SMILES for sodium 3-tert-butylbenzenesulfonate is CC(C)(C)c1cccc(S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 3-tert-butylbenzenesulfonate?
The InChIKey is AAMADLUHXLXROO-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14O3S.Na/c1-10(2,3)8-5-4-6-9(7-8)14(11,12)13;/h4-7H,1-3H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 3-tert-butylbenzenesulfonate?
sodium 3-tert-butylbenzenesulfonate has a molecular weight of 236.27 g/mol, XLogP of -1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-tert-butylbenzenesulfonate is sourced from PubChem (CID 176759035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).