3-methylbenzenethiol;trifluoromethanesulfonic acid

C8H9F3O3S2 — CID 171924190

IUPAC3-methylbenzenethiol;trifluoromethanesulfonic acid
SMILESCc1cccc(S)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C7H8S.CHF3O3S/c1-6-3-2-4-7(8)5-6;2-1(3,4)8(5,6)7/h2-5,8H,1H3;(H,5,6,7)
InChIKeyGAPSGPUVAMMXRX-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.68
Rot. Bonds

About 3-methylbenzenethiol;trifluoromethanesulfonic acid

3-methylbenzenethiol;trifluoromethanesulfonic acid (PubChem CID 171924190) has the molecular formula C8H9F3O3S2 and a molecular weight of 274.29 g/mol. Its IUPAC name is 3-methylbenzenethiol;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name3-methylbenzenethiol;trifluoromethanesulfonic acid
PubChem CID171924190
Molecular FormulaC8H9F3O3S2
Molecular Weight274.29 g/mol
Exact Mass273.99
IUPAC Name3-methylbenzenethiol;trifluoromethanesulfonic acid
SMILESCc1cccc(S)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C7H8S.CHF3O3S/c1-6-3-2-4-7(8)5-6;2-1(3,4)8(5,6)7/h2-5,8H,1H3;(H,5,6,7)
InChIKeyGAPSGPUVAMMXRX-UHFFFAOYSA-N
XLogP2.68
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.68
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'}

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Related Compounds

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CID 21119024
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naphthalene-2-thiol;trifluoromethanesulfonic acid
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3-methylphenol;sulfuric acid
CID 70180616
tert-butyl 2-[4-(trifluoromethylsulfonyloxy)phenoxy]acetate;3-methylbenzenethiol
CID 171928216
tris(4-tert-butylbenzenethiol);tris(trifluoromethanesulfonic acid)
CID 171928111
N-ethylethanamine;3-methylbenzenethiol
CID 142944401
methylidene-(3-methylphenyl)-oxo-(trifluoromethyl)-λ6-sulfane
CID 123408730
ethane;1-(3-methylphenyl)-1-(3-sulfanylphenyl)ethanol
CID 144517532
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CID 175799159
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CID 171923949

Frequently Asked Questions

What is the IUPAC name of 3-methylbenzenethiol;trifluoromethanesulfonic acid?
The IUPAC name of 3-methylbenzenethiol;trifluoromethanesulfonic acid (CID 171924190) is 3-methylbenzenethiol;trifluoromethanesulfonic acid.
What is the SMILES notation for 3-methylbenzenethiol;trifluoromethanesulfonic acid?
The canonical SMILES for 3-methylbenzenethiol;trifluoromethanesulfonic acid is Cc1cccc(S)c1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 3-methylbenzenethiol;trifluoromethanesulfonic acid?
The InChIKey is GAPSGPUVAMMXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8S.CHF3O3S/c1-6-3-2-4-7(8)5-6;2-1(3,4)8(5,6)7/h2-5,8H,1H3;(H,5,6,7).
What are the key properties of 3-methylbenzenethiol;trifluoromethanesulfonic acid?
3-methylbenzenethiol;trifluoromethanesulfonic acid has a molecular weight of 274.29 g/mol, XLogP of 2.68, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzenethiol;trifluoromethanesulfonic acid is sourced from PubChem (CID 171924190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).