CID 16557800

C9H9F12S — CID 16557800

IUPAC—
SMILESC[S](C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C9H9F12S/c1-22(2)3-5(12,13)7(16,17)9(20,21)8(18,19)6(14,15)4(10)11/h4H,3H2,1-2H3
InChIKeyQRKGWTKWBFQGTK-UHFFFAOYSA-N
MW377.21 g/mol
LogP4.96
Rot. Bonds7

About CID 16557800

CID 16557800 (PubChem CID 16557800) has the molecular formula C9H9F12S and a molecular weight of 377.21 g/mol.

Molecular Properties

Compound NameCID 16557800
PubChem CID16557800
Molecular FormulaC9H9F12S
Molecular Weight377.21 g/mol
Exact Mass377.02
IUPAC Name—
SMILESC[S](C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C9H9F12S/c1-22(2)3-5(12,13)7(16,17)9(20,21)8(18,19)6(14,15)4(10)11/h4H,3H2,1-2H3
InChIKeyQRKGWTKWBFQGTK-UHFFFAOYSA-N
XLogP4.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.21
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 16557800?
The IUPAC name of CID 16557800 (CID 16557800) is not available.
What is the SMILES notation for CID 16557800?
The canonical SMILES for CID 16557800 is C[S](C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of CID 16557800?
The InChIKey is QRKGWTKWBFQGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F12S/c1-22(2)3-5(12,13)7(16,17)9(20,21)8(18,19)6(14,15)4(10)11/h4H,3H2,1-2H3.
What are the key properties of CID 16557800?
CID 16557800 has a molecular weight of 377.21 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 16557800 is sourced from PubChem (CID 16557800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).