S-(9H-fluoren-9-ylmethyl) 4-(trifluoromethoxy)benzenecarbothioate

C22H15F3O2S — CID 121298495

IUPACS-(9H-fluoren-9-ylmethyl) 4-(trifluoromethoxy)benzenecarbothioate
SMILESO=C(SCC1c2ccccc2-c2ccccc21)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H15F3O2S/c23-22(24,25)27-15-11-9-14(10-12-15)21(26)28-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20H,13H2
InChIKeyBQZSYFFJJMKILP-UHFFFAOYSA-N
MW400.42 g/mol
LogP6.27
Rot. Bonds4

About S-(9H-fluoren-9-ylmethyl) 4-(trifluoromethoxy)benzenecarbothioate

S-(9H-fluoren-9-ylmethyl) 4-(trifluoromethoxy)benzenecarbothioate (PubChem CID 121298495) has the molecular formula C22H15F3O2S and a molecular weight of 400.42 g/mol. Its IUPAC name is S-(9H-fluoren-9-ylmethyl) 4-(trifluoromethoxy)benzenecarbothioate.

Molecular Properties

Compound NameS-(9H-fluoren-9-ylmethyl) 4-(trifluoromethoxy)benzenecarbothioate
PubChem CID121298495
Molecular FormulaC22H15F3O2S
Molecular Weight400.42 g/mol
Exact Mass400.07
IUPAC NameS-(9H-fluoren-9-ylmethyl) 4-(trifluoromethoxy)benzenecarbothioate
SMILESO=C(SCC1c2ccccc2-c2ccccc21)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H15F3O2S/c23-22(24,25)27-15-11-9-14(10-12-15)21(26)28-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20H,13H2
InChIKeyBQZSYFFJJMKILP-UHFFFAOYSA-N
XLogP6.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.42
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(9H-fluoren-9-ylmethyl) 4-(trifluoromethoxy)benzenecarbothioate?
The IUPAC name of S-(9H-fluoren-9-ylmethyl) 4-(trifluoromethoxy)benzenecarbothioate (CID 121298495) is S-(9H-fluoren-9-ylmethyl) 4-(trifluoromethoxy)benzenecarbothioate.
What is the SMILES notation for S-(9H-fluoren-9-ylmethyl) 4-(trifluoromethoxy)benzenecarbothioate?
The canonical SMILES for S-(9H-fluoren-9-ylmethyl) 4-(trifluoromethoxy)benzenecarbothioate is O=C(SCC1c2ccccc2-c2ccccc21)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of S-(9H-fluoren-9-ylmethyl) 4-(trifluoromethoxy)benzenecarbothioate?
The InChIKey is BQZSYFFJJMKILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3O2S/c23-22(24,25)27-15-11-9-14(10-12-15)21(26)28-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20H,13H2.
What are the key properties of S-(9H-fluoren-9-ylmethyl) 4-(trifluoromethoxy)benzenecarbothioate?
S-(9H-fluoren-9-ylmethyl) 4-(trifluoromethoxy)benzenecarbothioate has a molecular weight of 400.42 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(9H-fluoren-9-ylmethyl) 4-(trifluoromethoxy)benzenecarbothioate is sourced from PubChem (CID 121298495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).