1-tert-butyl-4-(trifluoromethoxysulfanyl)benzene

C11H13F3OS — CID 141407639

IUPAC1-tert-butyl-4-(trifluoromethoxysulfanyl)benzene
SMILESCC(C)(C)c1ccc(SOC(F)(F)F)cc1
InChIInChI=1S/C11H13F3OS/c1-10(2,3)8-4-6-9(7-5-8)16-15-11(12,13)14/h4-7H,1-3H3
InChIKeyKDBJBXNUQYKUFG-UHFFFAOYSA-N
MW250.28 g/mol
LogP4.53
Rot. Bonds2

About 1-tert-butyl-4-(trifluoromethoxysulfanyl)benzene

1-tert-butyl-4-(trifluoromethoxysulfanyl)benzene (PubChem CID 141407639) has the molecular formula C11H13F3OS and a molecular weight of 250.28 g/mol. Its IUPAC name is 1-tert-butyl-4-(trifluoromethoxysulfanyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-(trifluoromethoxysulfanyl)benzene
PubChem CID141407639
Molecular FormulaC11H13F3OS
Molecular Weight250.28 g/mol
Exact Mass250.06
IUPAC Name1-tert-butyl-4-(trifluoromethoxysulfanyl)benzene
SMILESCC(C)(C)c1ccc(SOC(F)(F)F)cc1
InChIInChI=1S/C11H13F3OS/c1-10(2,3)8-4-6-9(7-5-8)16-15-11(12,13)14/h4-7H,1-3H3
InChIKeyKDBJBXNUQYKUFG-UHFFFAOYSA-N
XLogP4.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(trifluoromethoxysulfanyl)benzene?
The IUPAC name of 1-tert-butyl-4-(trifluoromethoxysulfanyl)benzene (CID 141407639) is 1-tert-butyl-4-(trifluoromethoxysulfanyl)benzene.
What is the SMILES notation for 1-tert-butyl-4-(trifluoromethoxysulfanyl)benzene?
The canonical SMILES for 1-tert-butyl-4-(trifluoromethoxysulfanyl)benzene is CC(C)(C)c1ccc(SOC(F)(F)F)cc1.
What is the InChIKey of 1-tert-butyl-4-(trifluoromethoxysulfanyl)benzene?
The InChIKey is KDBJBXNUQYKUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3OS/c1-10(2,3)8-4-6-9(7-5-8)16-15-11(12,13)14/h4-7H,1-3H3.
What are the key properties of 1-tert-butyl-4-(trifluoromethoxysulfanyl)benzene?
1-tert-butyl-4-(trifluoromethoxysulfanyl)benzene has a molecular weight of 250.28 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(trifluoromethoxysulfanyl)benzene is sourced from PubChem (CID 141407639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).