2-methyl-3-(4-methylthiophen-2-yl)benzenesulfonic acid;trifluoromethanesulfonic acid

C13H13F3O6S3 — CID 158426472

IUPAC2-methyl-3-(4-methylthiophen-2-yl)benzenesulfonic acid;trifluoromethanesulfonic acid
SMILESCc1csc(-c2cccc(S(=O)(=O)O)c2C)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H12O3S2.CHF3O3S/c1-8-6-11(16-7-8)10-4-3-5-12(9(10)2)17(13,14)15;2-1(3,4)8(5,6)7/h3-7H,1-2H3,(H,13,14,15);(H,5,6,7)
InChIKeyHBCNCKBXIOVVMP-UHFFFAOYSA-N
MW418.44 g/mol
LogP3.67
Rot. Bonds2

About 2-methyl-3-(4-methylthiophen-2-yl)benzenesulfonic acid;trifluoromethanesulfonic acid

2-methyl-3-(4-methylthiophen-2-yl)benzenesulfonic acid;trifluoromethanesulfonic acid (PubChem CID 158426472) has the molecular formula C13H13F3O6S3 and a molecular weight of 418.44 g/mol. Its IUPAC name is 2-methyl-3-(4-methylthiophen-2-yl)benzenesulfonic acid;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-methyl-3-(4-methylthiophen-2-yl)benzenesulfonic acid;trifluoromethanesulfonic acid
PubChem CID158426472
Molecular FormulaC13H13F3O6S3
Molecular Weight418.44 g/mol
Exact Mass417.98
IUPAC Name2-methyl-3-(4-methylthiophen-2-yl)benzenesulfonic acid;trifluoromethanesulfonic acid
SMILESCc1csc(-c2cccc(S(=O)(=O)O)c2C)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H12O3S2.CHF3O3S/c1-8-6-11(16-7-8)10-4-3-5-12(9(10)2)17(13,14)15;2-1(3,4)8(5,6)7/h3-7H,1-2H3,(H,13,14,15);(H,5,6,7)
InChIKeyHBCNCKBXIOVVMP-UHFFFAOYSA-N
XLogP3.67
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethylbenzenesulfonic acid;hydrobromide
CID 174797695
CID 173308144
CID 173308144
3-methylbenzenethiol;trifluoromethanesulfonic acid
CID 171924190
3-acetyl-2-methylbenzenesulfonic acid
CID 23042311
3-ethyl-2-hydroxybenzenesulfonic acid
CID 19033634
2-methyl-3-[(E)-1-sulfoprop-1-enyl]benzenesulfonic acid
CID 163516308
biphenylene-1,5-disulfonic acid
CID 165163925
acetic acid;2,3-dimethylbenzenesulfonic acid;hydrate
CID 175193876
2-(2-hydroxyphenyl)-4-methylbenzenesulfonic acid
CID 18364680
2,3-dimethylbenzenesulfonic acid;propanenitrile;trihydrate
CID 174592710
4-hydroxy-2,3-dimethylbenzenesulfonic acid
CID 3020229
2-methylbenzenesulfonic acid;2,2,2-trifluoroacetic acid
CID 174395609

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methylthiophen-2-yl)benzenesulfonic acid;trifluoromethanesulfonic acid?
The IUPAC name of 2-methyl-3-(4-methylthiophen-2-yl)benzenesulfonic acid;trifluoromethanesulfonic acid (CID 158426472) is 2-methyl-3-(4-methylthiophen-2-yl)benzenesulfonic acid;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-methyl-3-(4-methylthiophen-2-yl)benzenesulfonic acid;trifluoromethanesulfonic acid?
The canonical SMILES for 2-methyl-3-(4-methylthiophen-2-yl)benzenesulfonic acid;trifluoromethanesulfonic acid is Cc1csc(-c2cccc(S(=O)(=O)O)c2C)c1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2-methyl-3-(4-methylthiophen-2-yl)benzenesulfonic acid;trifluoromethanesulfonic acid?
The InChIKey is HBCNCKBXIOVVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S2.CHF3O3S/c1-8-6-11(16-7-8)10-4-3-5-12(9(10)2)17(13,14)15;2-1(3,4)8(5,6)7/h3-7H,1-2H3,(H,13,14,15);(H,5,6,7).
What are the key properties of 2-methyl-3-(4-methylthiophen-2-yl)benzenesulfonic acid;trifluoromethanesulfonic acid?
2-methyl-3-(4-methylthiophen-2-yl)benzenesulfonic acid;trifluoromethanesulfonic acid has a molecular weight of 418.44 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methylthiophen-2-yl)benzenesulfonic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 158426472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).