6-tert-butylsulfonyl-7-fluoro-4-methylquinoline

C14H16FNO2S — CID 123916237

IUPAC6-tert-butylsulfonyl-7-fluoro-4-methylquinoline
SMILESCc1ccnc2cc(F)c(S(=O)(=O)C(C)(C)C)cc12
InChIInChI=1S/C14H16FNO2S/c1-9-5-6-16-12-8-11(15)13(7-10(9)12)19(17,18)14(2,3)4/h5-8H,1-4H3
InChIKeyOZHMOHFSYIFKFH-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.25
Rot. Bonds1

About 6-tert-butylsulfonyl-7-fluoro-4-methylquinoline

6-tert-butylsulfonyl-7-fluoro-4-methylquinoline (PubChem CID 123916237) has the molecular formula C14H16FNO2S and a molecular weight of 281.35 g/mol. Its IUPAC name is 6-tert-butylsulfonyl-7-fluoro-4-methylquinoline.

Molecular Properties

Compound Name6-tert-butylsulfonyl-7-fluoro-4-methylquinoline
PubChem CID123916237
Molecular FormulaC14H16FNO2S
Molecular Weight281.35 g/mol
Exact Mass281.09
IUPAC Name6-tert-butylsulfonyl-7-fluoro-4-methylquinoline
SMILESCc1ccnc2cc(F)c(S(=O)(=O)C(C)(C)C)cc12
InChIInChI=1S/C14H16FNO2S/c1-9-5-6-16-12-8-11(15)13(7-10(9)12)19(17,18)14(2,3)4/h5-8H,1-4H3
InChIKeyOZHMOHFSYIFKFH-UHFFFAOYSA-N
XLogP3.25
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butylsulfonyl-7-fluoro-4-methylquinoline?
The IUPAC name of 6-tert-butylsulfonyl-7-fluoro-4-methylquinoline (CID 123916237) is 6-tert-butylsulfonyl-7-fluoro-4-methylquinoline.
What is the SMILES notation for 6-tert-butylsulfonyl-7-fluoro-4-methylquinoline?
The canonical SMILES for 6-tert-butylsulfonyl-7-fluoro-4-methylquinoline is Cc1ccnc2cc(F)c(S(=O)(=O)C(C)(C)C)cc12.
What is the InChIKey of 6-tert-butylsulfonyl-7-fluoro-4-methylquinoline?
The InChIKey is OZHMOHFSYIFKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2S/c1-9-5-6-16-12-8-11(15)13(7-10(9)12)19(17,18)14(2,3)4/h5-8H,1-4H3.
What are the key properties of 6-tert-butylsulfonyl-7-fluoro-4-methylquinoline?
6-tert-butylsulfonyl-7-fluoro-4-methylquinoline has a molecular weight of 281.35 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylsulfonyl-7-fluoro-4-methylquinoline is sourced from PubChem (CID 123916237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).