2-[2,4-bis(difluoromethylsulfonyl)phenyl]sulfanyl-4,6-dimethylpyrimidine

C14H12F4N2O4S3 — CID 2317844

IUPAC2-[2,4-bis(difluoromethylsulfonyl)phenyl]sulfanyl-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(Sc2ccc(S(=O)(=O)C(F)F)cc2S(=O)(=O)C(F)F)n1
InChIInChI=1S/C14H12F4N2O4S3/c1-7-5-8(2)20-14(19-7)25-10-4-3-9(26(21,22)12(15)16)6-11(10)27(23,24)13(17)18/h3-6,12-13H,1-2H3
InChIKeyAYBPNPVWLSAUNI-UHFFFAOYSA-N
MW444.45 g/mol
LogP3.24
Rot. Bonds6

About 2-[2,4-bis(difluoromethylsulfonyl)phenyl]sulfanyl-4,6-dimethylpyrimidine

2-[2,4-bis(difluoromethylsulfonyl)phenyl]sulfanyl-4,6-dimethylpyrimidine (PubChem CID 2317844) has the molecular formula C14H12F4N2O4S3 and a molecular weight of 444.45 g/mol. Its IUPAC name is 2-[2,4-bis(difluoromethylsulfonyl)phenyl]sulfanyl-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[2,4-bis(difluoromethylsulfonyl)phenyl]sulfanyl-4,6-dimethylpyrimidine
PubChem CID2317844
Molecular FormulaC14H12F4N2O4S3
Molecular Weight444.45 g/mol
Exact Mass443.99
IUPAC Name2-[2,4-bis(difluoromethylsulfonyl)phenyl]sulfanyl-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(Sc2ccc(S(=O)(=O)C(F)F)cc2S(=O)(=O)C(F)F)n1
InChIInChI=1S/C14H12F4N2O4S3/c1-7-5-8(2)20-14(19-7)25-10-4-3-9(26(21,22)12(15)16)6-11(10)27(23,24)13(17)18/h3-6,12-13H,1-2H3
InChIKeyAYBPNPVWLSAUNI-UHFFFAOYSA-N
XLogP3.24
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(difluoromethylsulfonyl)phenyl]sulfanyl-4,6-dimethylpyrimidine?
The IUPAC name of 2-[2,4-bis(difluoromethylsulfonyl)phenyl]sulfanyl-4,6-dimethylpyrimidine (CID 2317844) is 2-[2,4-bis(difluoromethylsulfonyl)phenyl]sulfanyl-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[2,4-bis(difluoromethylsulfonyl)phenyl]sulfanyl-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[2,4-bis(difluoromethylsulfonyl)phenyl]sulfanyl-4,6-dimethylpyrimidine is Cc1cc(C)nc(Sc2ccc(S(=O)(=O)C(F)F)cc2S(=O)(=O)C(F)F)n1.
What is the InChIKey of 2-[2,4-bis(difluoromethylsulfonyl)phenyl]sulfanyl-4,6-dimethylpyrimidine?
The InChIKey is AYBPNPVWLSAUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N2O4S3/c1-7-5-8(2)20-14(19-7)25-10-4-3-9(26(21,22)12(15)16)6-11(10)27(23,24)13(17)18/h3-6,12-13H,1-2H3.
What are the key properties of 2-[2,4-bis(difluoromethylsulfonyl)phenyl]sulfanyl-4,6-dimethylpyrimidine?
2-[2,4-bis(difluoromethylsulfonyl)phenyl]sulfanyl-4,6-dimethylpyrimidine has a molecular weight of 444.45 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(difluoromethylsulfonyl)phenyl]sulfanyl-4,6-dimethylpyrimidine is sourced from PubChem (CID 2317844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).