4-methylbenzenesulfonate;2,2,2-trifluoroethanol

C9H10F3O4S- — CID 131722453

IUPAC4-methylbenzenesulfonate;2,2,2-trifluoroethanol
SMILESCc1ccc(S(=O)(=O)[O-])cc1.OCC(F)(F)F
InChIInChI=1S/C7H8O3S.C2H3F3O/c1-6-2-4-7(5-3-6)11(8,9)10;3-2(4,5)1-6/h2-5H,1H3,(H,8,9,10);6H,1H2/p-1
InChIKeyWMDAMARHMIDSDD-UHFFFAOYSA-M
MW271.24 g/mol
LogP1.44
Rot. Bonds1

About 4-methylbenzenesulfonate;2,2,2-trifluoroethanol

4-methylbenzenesulfonate;2,2,2-trifluoroethanol (PubChem CID 131722453) has the molecular formula C9H10F3O4S- and a molecular weight of 271.24 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;2,2,2-trifluoroethanol.

Molecular Properties

Compound Name4-methylbenzenesulfonate;2,2,2-trifluoroethanol
PubChem CID131722453
Molecular FormulaC9H10F3O4S-
Molecular Weight271.24 g/mol
Exact Mass271.03
IUPAC Name4-methylbenzenesulfonate;2,2,2-trifluoroethanol
SMILESCc1ccc(S(=O)(=O)[O-])cc1.OCC(F)(F)F
InChIInChI=1S/C7H8O3S.C2H3F3O/c1-6-2-4-7(5-3-6)11(8,9)10;3-2(4,5)1-6/h2-5H,1H3,(H,8,9,10);6H,1H2/p-1
InChIKeyWMDAMARHMIDSDD-UHFFFAOYSA-M
XLogP1.44
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoropropane-1,3-diol;4-methylbenzenesulfonic acid
CID 175571921
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-methylbenzenesulfonic acid)
CID 86591834
hydroxymethyl-methyl-phenylsulfanium;4-methylbenzenesulfonate
CID 162338920
tetrasodium;2-hydroxypropane-1,2,3-tricarboxylate;4-methylbenzenesulfonate
CID 173257038
sodium;deuterated water;4-methylbenzenesulfonate
CID 121303478
4-methyl-N-[1,1,1-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide
CID 135282079

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;2,2,2-trifluoroethanol?
The IUPAC name of 4-methylbenzenesulfonate;2,2,2-trifluoroethanol (CID 131722453) is 4-methylbenzenesulfonate;2,2,2-trifluoroethanol.
What is the SMILES notation for 4-methylbenzenesulfonate;2,2,2-trifluoroethanol?
The canonical SMILES for 4-methylbenzenesulfonate;2,2,2-trifluoroethanol is Cc1ccc(S(=O)(=O)[O-])cc1.OCC(F)(F)F.
What is the InChIKey of 4-methylbenzenesulfonate;2,2,2-trifluoroethanol?
The InChIKey is WMDAMARHMIDSDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O3S.C2H3F3O/c1-6-2-4-7(5-3-6)11(8,9)10;3-2(4,5)1-6/h2-5H,1H3,(H,8,9,10);6H,1H2/p-1.
What are the key properties of 4-methylbenzenesulfonate;2,2,2-trifluoroethanol?
4-methylbenzenesulfonate;2,2,2-trifluoroethanol has a molecular weight of 271.24 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;2,2,2-trifluoroethanol is sourced from PubChem (CID 131722453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).