trifluoromethanesulfonic acid;2,3,4-trimethylbenzenethiol

C10H13F3O3S2 — CID 175799159

IUPACtrifluoromethanesulfonic acid;2,3,4-trimethylbenzenethiol
SMILESCc1ccc(S)c(C)c1C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C9H12S.CHF3O3S/c1-6-4-5-9(10)8(3)7(6)2;2-1(3,4)8(5,6)7/h4-5,10H,1-3H3;(H,5,6,7)
InChIKeyXAHYEPPIVAPBJD-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.29
Rot. Bonds

About trifluoromethanesulfonic acid;2,3,4-trimethylbenzenethiol

trifluoromethanesulfonic acid;2,3,4-trimethylbenzenethiol (PubChem CID 175799159) has the molecular formula C10H13F3O3S2 and a molecular weight of 302.34 g/mol. Its IUPAC name is trifluoromethanesulfonic acid;2,3,4-trimethylbenzenethiol.

Molecular Properties

Compound Nametrifluoromethanesulfonic acid;2,3,4-trimethylbenzenethiol
PubChem CID175799159
Molecular FormulaC10H13F3O3S2
Molecular Weight302.34 g/mol
Exact Mass302.03
IUPAC Nametrifluoromethanesulfonic acid;2,3,4-trimethylbenzenethiol
SMILESCc1ccc(S)c(C)c1C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C9H12S.CHF3O3S/c1-6-4-5-9(10)8(3)7(6)2;2-1(3,4)8(5,6)7/h4-5,10H,1-3H3;(H,5,6,7)
InChIKeyXAHYEPPIVAPBJD-UHFFFAOYSA-N
XLogP3.29
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze trifluoromethanesulfonic acid;2,3,4-trimethylbenzenethiol 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

2,3,4-trifluorobenzenethiol;trifluoromethanesulfonic acid
CID 171931097
methanethiol;trifluoromethanesulfonic acid
CID 171923949
2,3-dimethylphenol;sulfuric acid
CID 70184177
3-methylbenzenethiol;trifluoromethanesulfonic acid
CID 171924190
tris(4-tert-butylbenzenethiol);tris(trifluoromethanesulfonic acid)
CID 171928111
trifluoromethanesulfonic acid;2,3,4-tri(propan-2-yloxy)benzenethiol
CID 171929783
methanesulfonic acid;2,3,4-trimethylaniline
CID 173451670
benzene;trifluoromethanesulfonic acid
CID 87157881
iodomethane;trifluoromethanesulfonic acid
CID 87959782
4-[(2-methylpropan-2-yl)oxy]benzenethiol;trifluoromethanesulfonic acid
CID 171923746
osmium;bis(trifluoromethanesulfonic acid)
CID 174919112
platinum;trifluoromethanesulfonic acid
CID 87655055

Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonic acid;2,3,4-trimethylbenzenethiol?
The IUPAC name of trifluoromethanesulfonic acid;2,3,4-trimethylbenzenethiol (CID 175799159) is trifluoromethanesulfonic acid;2,3,4-trimethylbenzenethiol.
What is the SMILES notation for trifluoromethanesulfonic acid;2,3,4-trimethylbenzenethiol?
The canonical SMILES for trifluoromethanesulfonic acid;2,3,4-trimethylbenzenethiol is Cc1ccc(S)c(C)c1C.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonic acid;2,3,4-trimethylbenzenethiol?
The InChIKey is XAHYEPPIVAPBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S.CHF3O3S/c1-6-4-5-9(10)8(3)7(6)2;2-1(3,4)8(5,6)7/h4-5,10H,1-3H3;(H,5,6,7).
What are the key properties of trifluoromethanesulfonic acid;2,3,4-trimethylbenzenethiol?
trifluoromethanesulfonic acid;2,3,4-trimethylbenzenethiol has a molecular weight of 302.34 g/mol, XLogP of 3.29, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonic acid;2,3,4-trimethylbenzenethiol is sourced from PubChem (CID 175799159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).