3-chloro-5-(difluoromethyl)-2-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]pyridine

C19H20ClF2NO3S — CID 118445085

IUPAC3-chloro-5-(difluoromethyl)-2-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]pyridine
SMILESCc1cccc(S(=O)(=O)C2(C)CCOC(c3ncc(C(F)F)cc3Cl)C2)c1
InChIInChI=1S/C19H20ClF2NO3S/c1-12-4-3-5-14(8-12)27(24,25)19(2)6-7-26-16(10-19)17-15(20)9-13(11-23-17)18(21)22/h3-5,8-9,11,16,18H,6-7,10H2,1-2H3
InChIKeyUMKSZEXFVQEZJM-UHFFFAOYSA-N
MW415.89 g/mol
LogP5.07
Rot. Bonds4

About 3-chloro-5-(difluoromethyl)-2-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]pyridine

3-chloro-5-(difluoromethyl)-2-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]pyridine (PubChem CID 118445085) has the molecular formula C19H20ClF2NO3S and a molecular weight of 415.89 g/mol. Its IUPAC name is 3-chloro-5-(difluoromethyl)-2-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]pyridine.

Molecular Properties

Compound Name3-chloro-5-(difluoromethyl)-2-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]pyridine
PubChem CID118445085
Molecular FormulaC19H20ClF2NO3S
Molecular Weight415.89 g/mol
Exact Mass415.08
IUPAC Name3-chloro-5-(difluoromethyl)-2-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]pyridine
SMILESCc1cccc(S(=O)(=O)C2(C)CCOC(c3ncc(C(F)F)cc3Cl)C2)c1
InChIInChI=1S/C19H20ClF2NO3S/c1-12-4-3-5-14(8-12)27(24,25)19(2)6-7-26-16(10-19)17-15(20)9-13(11-23-17)18(21)22/h3-5,8-9,11,16,18H,6-7,10H2,1-2H3
InChIKeyUMKSZEXFVQEZJM-UHFFFAOYSA-N
XLogP5.07
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.89
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(difluoromethyl)-2-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]pyridine?
The IUPAC name of 3-chloro-5-(difluoromethyl)-2-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]pyridine (CID 118445085) is 3-chloro-5-(difluoromethyl)-2-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]pyridine.
What is the SMILES notation for 3-chloro-5-(difluoromethyl)-2-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]pyridine?
The canonical SMILES for 3-chloro-5-(difluoromethyl)-2-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]pyridine is Cc1cccc(S(=O)(=O)C2(C)CCOC(c3ncc(C(F)F)cc3Cl)C2)c1.
What is the InChIKey of 3-chloro-5-(difluoromethyl)-2-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]pyridine?
The InChIKey is UMKSZEXFVQEZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2NO3S/c1-12-4-3-5-14(8-12)27(24,25)19(2)6-7-26-16(10-19)17-15(20)9-13(11-23-17)18(21)22/h3-5,8-9,11,16,18H,6-7,10H2,1-2H3.
What are the key properties of 3-chloro-5-(difluoromethyl)-2-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]pyridine?
3-chloro-5-(difluoromethyl)-2-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]pyridine has a molecular weight of 415.89 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(difluoromethyl)-2-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]pyridine is sourced from PubChem (CID 118445085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).