2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenethiol

C7HF7S — CID 619538

IUPAC2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenethiol
SMILESFc1c(F)c(C(F)(F)F)c(F)c(F)c1S
InChIInChI=1S/C7HF7S/c8-2-1(7(12,13)14)3(9)5(11)6(15)4(2)10/h15H
InChIKeyBXMOMKVOHOSVJH-UHFFFAOYSA-N
MW250.14 g/mol
LogP3.55
Rot. Bonds

About 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenethiol

2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenethiol (PubChem CID 619538) has the molecular formula C7HF7S and a molecular weight of 250.14 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenethiol
PubChem CID619538
Molecular FormulaC7HF7S
Molecular Weight250.14 g/mol
Exact Mass249.97
IUPAC Name2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenethiol
SMILESFc1c(F)c(C(F)(F)F)c(F)c(F)c1S
InChIInChI=1S/C7HF7S/c8-2-1(7(12,13)14)3(9)5(11)6(15)4(2)10/h15H
InChIKeyBXMOMKVOHOSVJH-UHFFFAOYSA-N
XLogP3.55
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenethiol?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenethiol (CID 619538) is 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenethiol.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenethiol?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenethiol is Fc1c(F)c(C(F)(F)F)c(F)c(F)c1S.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenethiol?
The InChIKey is BXMOMKVOHOSVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HF7S/c8-2-1(7(12,13)14)3(9)5(11)6(15)4(2)10/h15H.
What are the key properties of 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenethiol?
2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenethiol has a molecular weight of 250.14 g/mol, XLogP of 3.55, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 619538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).