sodium;tert-butylbenzene;trifluoromethanesulfonic acid

C11H14F3NaO3S — CID 159497628

IUPACsodium;tert-butylbenzene;trifluoromethanesulfonic acid
SMILESCC(C)(C)c1cc[c-]cc1.O=S(=O)(O)C(F)(F)F.[Na+]
InChIInChI=1S/C10H13.CHF3O3S.Na/c1-10(2,3)9-7-5-4-6-8-9;2-1(3,4)8(5,6)7;/h5-8H,1-3H3;(H,5,6,7);/q-1;;+1
InChIKeyAUPAOZPPKKAAJF-UHFFFAOYSA-N
MW306.28 g/mol
LogP0.18
Rot. Bonds

About sodium;tert-butylbenzene;trifluoromethanesulfonic acid

sodium;tert-butylbenzene;trifluoromethanesulfonic acid (PubChem CID 159497628) has the molecular formula C11H14F3NaO3S and a molecular weight of 306.28 g/mol. Its IUPAC name is sodium;tert-butylbenzene;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namesodium;tert-butylbenzene;trifluoromethanesulfonic acid
PubChem CID159497628
Molecular FormulaC11H14F3NaO3S
Molecular Weight306.28 g/mol
Exact Mass306.05
IUPAC Namesodium;tert-butylbenzene;trifluoromethanesulfonic acid
SMILESCC(C)(C)c1cc[c-]cc1.O=S(=O)(O)C(F)(F)F.[Na+]
InChIInChI=1S/C10H13.CHF3O3S.Na/c1-10(2,3)9-7-5-4-6-8-9;2-1(3,4)8(5,6)7;/h5-8H,1-3H3;(H,5,6,7);/q-1;;+1
InChIKeyAUPAOZPPKKAAJF-UHFFFAOYSA-N
XLogP0.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze sodium;tert-butylbenzene;trifluoromethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,6-Bis(1-fluoroethenyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid
CID 118073737
5-Methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
CID 123654950
6-Fluoro-1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 152294392
4-Methyl-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride
CID 175983749
1-(3,3,3-Trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonic acid
CID 141210228
Tert-butylbenzene;nickel(2+);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 158378448
3-Methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid
CID 162587126
1-Fluoro-6,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 174418404

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butylbenzene;trifluoromethanesulfonic acid?
The IUPAC name of sodium;tert-butylbenzene;trifluoromethanesulfonic acid (CID 159497628) is sodium;tert-butylbenzene;trifluoromethanesulfonic acid.
What is the SMILES notation for sodium;tert-butylbenzene;trifluoromethanesulfonic acid?
The canonical SMILES for sodium;tert-butylbenzene;trifluoromethanesulfonic acid is CC(C)(C)c1cc[c-]cc1.O=S(=O)(O)C(F)(F)F.[Na+].
What is the InChIKey of sodium;tert-butylbenzene;trifluoromethanesulfonic acid?
The InChIKey is AUPAOZPPKKAAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13.CHF3O3S.Na/c1-10(2,3)9-7-5-4-6-8-9;2-1(3,4)8(5,6)7;/h5-8H,1-3H3;(H,5,6,7);/q-1;;+1.
What are the key properties of sodium;tert-butylbenzene;trifluoromethanesulfonic acid?
sodium;tert-butylbenzene;trifluoromethanesulfonic acid has a molecular weight of 306.28 g/mol, XLogP of 0.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butylbenzene;trifluoromethanesulfonic acid is sourced from PubChem (CID 159497628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).