tert-butyl (4-fluorosulfanylnaphthalen-1-yl) carbonate

C15H15FO3S — CID 155713367

IUPACtert-butyl (4-fluorosulfanylnaphthalen-1-yl) carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(SF)c2ccccc12
InChIInChI=1S/C15H15FO3S/c1-15(2,3)19-14(17)18-12-8-9-13(20-16)11-7-5-4-6-10(11)12/h4-9H,1-3H3
InChIKeyJVLXSLYWRKIEHU-UHFFFAOYSA-N
MW294.35 g/mol
LogP5.13
Rot. Bonds2

About tert-butyl (4-fluorosulfanylnaphthalen-1-yl) carbonate

tert-butyl (4-fluorosulfanylnaphthalen-1-yl) carbonate (PubChem CID 155713367) has the molecular formula C15H15FO3S and a molecular weight of 294.35 g/mol. Its IUPAC name is tert-butyl (4-fluorosulfanylnaphthalen-1-yl) carbonate.

Molecular Properties

Compound Nametert-butyl (4-fluorosulfanylnaphthalen-1-yl) carbonate
PubChem CID155713367
Molecular FormulaC15H15FO3S
Molecular Weight294.35 g/mol
Exact Mass294.07
IUPAC Nametert-butyl (4-fluorosulfanylnaphthalen-1-yl) carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(SF)c2ccccc12
InChIInChI=1S/C15H15FO3S/c1-15(2,3)19-14(17)18-12-8-9-13(20-16)11-7-5-4-6-10(11)12/h4-9H,1-3H3
InChIKeyJVLXSLYWRKIEHU-UHFFFAOYSA-N
XLogP5.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.35
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4-fluorosulfanylnaphthalen-1-yl) carbonate?
The IUPAC name of tert-butyl (4-fluorosulfanylnaphthalen-1-yl) carbonate (CID 155713367) is tert-butyl (4-fluorosulfanylnaphthalen-1-yl) carbonate.
What is the SMILES notation for tert-butyl (4-fluorosulfanylnaphthalen-1-yl) carbonate?
The canonical SMILES for tert-butyl (4-fluorosulfanylnaphthalen-1-yl) carbonate is CC(C)(C)OC(=O)Oc1ccc(SF)c2ccccc12.
What is the InChIKey of tert-butyl (4-fluorosulfanylnaphthalen-1-yl) carbonate?
The InChIKey is JVLXSLYWRKIEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FO3S/c1-15(2,3)19-14(17)18-12-8-9-13(20-16)11-7-5-4-6-10(11)12/h4-9H,1-3H3.
What are the key properties of tert-butyl (4-fluorosulfanylnaphthalen-1-yl) carbonate?
tert-butyl (4-fluorosulfanylnaphthalen-1-yl) carbonate has a molecular weight of 294.35 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4-fluorosulfanylnaphthalen-1-yl) carbonate is sourced from PubChem (CID 155713367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).