[2,5-dimethyl-4-(trifluoromethyl)phenyl] hydrogen sulfate;methanethiol

C10H13F3O4S2 — CID 173324954

IUPAC[2,5-dimethyl-4-(trifluoromethyl)phenyl] hydrogen sulfate;methanethiol
SMILESCS.Cc1cc(C(F)(F)F)c(C)cc1OS(=O)(=O)O
InChIInChI=1S/C9H9F3O4S.CH4S/c1-5-4-8(16-17(13,14)15)6(2)3-7(5)9(10,11)12;1-2/h3-4H,1-2H3,(H,13,14,15);2H,1H3
InChIKeyJEAGBFJOLSWQRI-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.05
Rot. Bonds2

About [2,5-dimethyl-4-(trifluoromethyl)phenyl] hydrogen sulfate;methanethiol

[2,5-dimethyl-4-(trifluoromethyl)phenyl] hydrogen sulfate;methanethiol (PubChem CID 173324954) has the molecular formula C10H13F3O4S2 and a molecular weight of 318.34 g/mol. Its IUPAC name is [2,5-dimethyl-4-(trifluoromethyl)phenyl] hydrogen sulfate;methanethiol.

Molecular Properties

Compound Name[2,5-dimethyl-4-(trifluoromethyl)phenyl] hydrogen sulfate;methanethiol
PubChem CID173324954
Molecular FormulaC10H13F3O4S2
Molecular Weight318.34 g/mol
Exact Mass318.02
IUPAC Name[2,5-dimethyl-4-(trifluoromethyl)phenyl] hydrogen sulfate;methanethiol
SMILESCS.Cc1cc(C(F)(F)F)c(C)cc1OS(=O)(=O)O
InChIInChI=1S/C9H9F3O4S.CH4S/c1-5-4-8(16-17(13,14)15)6(2)3-7(5)9(10,11)12;1-2/h3-4H,1-2H3,(H,13,14,15);2H,1H3
InChIKeyJEAGBFJOLSWQRI-UHFFFAOYSA-N
XLogP3.05
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-4-(trifluoromethyl)phenyl] hydrogen sulfate;methanethiol?
The IUPAC name of [2,5-dimethyl-4-(trifluoromethyl)phenyl] hydrogen sulfate;methanethiol (CID 173324954) is [2,5-dimethyl-4-(trifluoromethyl)phenyl] hydrogen sulfate;methanethiol.
What is the SMILES notation for [2,5-dimethyl-4-(trifluoromethyl)phenyl] hydrogen sulfate;methanethiol?
The canonical SMILES for [2,5-dimethyl-4-(trifluoromethyl)phenyl] hydrogen sulfate;methanethiol is CS.Cc1cc(C(F)(F)F)c(C)cc1OS(=O)(=O)O.
What is the InChIKey of [2,5-dimethyl-4-(trifluoromethyl)phenyl] hydrogen sulfate;methanethiol?
The InChIKey is JEAGBFJOLSWQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O4S.CH4S/c1-5-4-8(16-17(13,14)15)6(2)3-7(5)9(10,11)12;1-2/h3-4H,1-2H3,(H,13,14,15);2H,1H3.
What are the key properties of [2,5-dimethyl-4-(trifluoromethyl)phenyl] hydrogen sulfate;methanethiol?
[2,5-dimethyl-4-(trifluoromethyl)phenyl] hydrogen sulfate;methanethiol has a molecular weight of 318.34 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-4-(trifluoromethyl)phenyl] hydrogen sulfate;methanethiol is sourced from PubChem (CID 173324954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).