CID 58606544

C13H12F3S — CID 58606544

IUPAC—
SMILES[CH2]S(F)(F)(F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H12F3S/c1-17(14,15,16,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H2
InChIKeyGRSZBNQMXJKBER-UHFFFAOYSA-N
MW257.30 g/mol
LogP5.43
Rot. Bonds2

About CID 58606544

CID 58606544 (PubChem CID 58606544) has the molecular formula C13H12F3S and a molecular weight of 257.30 g/mol.

Molecular Properties

Compound NameCID 58606544
PubChem CID58606544
Molecular FormulaC13H12F3S
Molecular Weight257.30 g/mol
Exact Mass257.06
IUPAC Name—
SMILES[CH2]S(F)(F)(F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H12F3S/c1-17(14,15,16,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H2
InChIKeyGRSZBNQMXJKBER-UHFFFAOYSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.30
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of CID 58606544?
The IUPAC name of CID 58606544 (CID 58606544) is not available.
What is the SMILES notation for CID 58606544?
The canonical SMILES for CID 58606544 is [CH2]S(F)(F)(F)(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 58606544?
The InChIKey is GRSZBNQMXJKBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3S/c1-17(14,15,16,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H2.
What are the key properties of CID 58606544?
CID 58606544 has a molecular weight of 257.30 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58606544 is sourced from PubChem (CID 58606544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).