(4R)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-2,2-dimethylthiane 1,1-dioxide

C12H14ClF2NO2S — CID 166124992

IUPAC(4R)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-2,2-dimethylthiane 1,1-dioxide
SMILESCC1(C)C[C@@](F)(c2cc(Cl)cnc2F)CCS1(=O)=O
InChIInChI=1S/C12H14ClF2NO2S/c1-11(2)7-12(15,3-4-19(11,17)18)9-5-8(13)6-16-10(9)14/h5-6H,3-4,7H2,1-2H3/t12-/m1/s1
InChIKeySCXKRYMPOZZKEK-GFCCVEGCSA-N
MW309.77 g/mol
LogP3.03
Rot. Bonds1

About (4R)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-2,2-dimethylthiane 1,1-dioxide

(4R)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-2,2-dimethylthiane 1,1-dioxide (PubChem CID 166124992) has the molecular formula C12H14ClF2NO2S and a molecular weight of 309.77 g/mol. Its IUPAC name is (4R)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-2,2-dimethylthiane 1,1-dioxide.

Molecular Properties

Compound Name(4R)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-2,2-dimethylthiane 1,1-dioxide
PubChem CID166124992
Molecular FormulaC12H14ClF2NO2S
Molecular Weight309.77 g/mol
Exact Mass309.04
IUPAC Name(4R)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-2,2-dimethylthiane 1,1-dioxide
SMILESCC1(C)C[C@@](F)(c2cc(Cl)cnc2F)CCS1(=O)=O
InChIInChI=1S/C12H14ClF2NO2S/c1-11(2)7-12(15,3-4-19(11,17)18)9-5-8(13)6-16-10(9)14/h5-6H,3-4,7H2,1-2H3/t12-/m1/s1
InChIKeySCXKRYMPOZZKEK-GFCCVEGCSA-N
XLogP3.03
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-2,2-dimethylthiane 1,1-dioxide?
The IUPAC name of (4R)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-2,2-dimethylthiane 1,1-dioxide (CID 166124992) is (4R)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-2,2-dimethylthiane 1,1-dioxide.
What is the SMILES notation for (4R)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-2,2-dimethylthiane 1,1-dioxide?
The canonical SMILES for (4R)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-2,2-dimethylthiane 1,1-dioxide is CC1(C)C[C@@](F)(c2cc(Cl)cnc2F)CCS1(=O)=O.
What is the InChIKey of (4R)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-2,2-dimethylthiane 1,1-dioxide?
The InChIKey is SCXKRYMPOZZKEK-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H14ClF2NO2S/c1-11(2)7-12(15,3-4-19(11,17)18)9-5-8(13)6-16-10(9)14/h5-6H,3-4,7H2,1-2H3/t12-/m1/s1.
What are the key properties of (4R)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-2,2-dimethylthiane 1,1-dioxide?
(4R)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-2,2-dimethylthiane 1,1-dioxide has a molecular weight of 309.77 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-2,2-dimethylthiane 1,1-dioxide is sourced from PubChem (CID 166124992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).