[4-(6-fluoroquinolin-4-yl)cyclohexyl] methanesulfonate

C16H18FNO3S — CID 121329963

IUPAC[4-(6-fluoroquinolin-4-yl)cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)OC1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C16H18FNO3S/c1-22(19,20)21-13-5-2-11(3-6-13)14-8-9-18-16-7-4-12(17)10-15(14)16/h4,7-11,13H,2-3,5-6H2,1H3
InChIKeyUBVUUYOCDAGILF-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.38
Rot. Bonds3

About [4-(6-fluoroquinolin-4-yl)cyclohexyl] methanesulfonate

[4-(6-fluoroquinolin-4-yl)cyclohexyl] methanesulfonate (PubChem CID 121329963) has the molecular formula C16H18FNO3S and a molecular weight of 323.39 g/mol. Its IUPAC name is [4-(6-fluoroquinolin-4-yl)cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[4-(6-fluoroquinolin-4-yl)cyclohexyl] methanesulfonate
PubChem CID121329963
Molecular FormulaC16H18FNO3S
Molecular Weight323.39 g/mol
Exact Mass323.10
IUPAC Name[4-(6-fluoroquinolin-4-yl)cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)OC1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C16H18FNO3S/c1-22(19,20)21-13-5-2-11(3-6-13)14-8-9-18-16-7-4-12(17)10-15(14)16/h4,7-11,13H,2-3,5-6H2,1H3
InChIKeyUBVUUYOCDAGILF-UHFFFAOYSA-N
XLogP3.38
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(6-fluoroquinolin-4-yl)cyclohexyl] methanesulfonate?
The IUPAC name of [4-(6-fluoroquinolin-4-yl)cyclohexyl] methanesulfonate (CID 121329963) is [4-(6-fluoroquinolin-4-yl)cyclohexyl] methanesulfonate.
What is the SMILES notation for [4-(6-fluoroquinolin-4-yl)cyclohexyl] methanesulfonate?
The canonical SMILES for [4-(6-fluoroquinolin-4-yl)cyclohexyl] methanesulfonate is CS(=O)(=O)OC1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of [4-(6-fluoroquinolin-4-yl)cyclohexyl] methanesulfonate?
The InChIKey is UBVUUYOCDAGILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3S/c1-22(19,20)21-13-5-2-11(3-6-13)14-8-9-18-16-7-4-12(17)10-15(14)16/h4,7-11,13H,2-3,5-6H2,1H3.
What are the key properties of [4-(6-fluoroquinolin-4-yl)cyclohexyl] methanesulfonate?
[4-(6-fluoroquinolin-4-yl)cyclohexyl] methanesulfonate has a molecular weight of 323.39 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-fluoroquinolin-4-yl)cyclohexyl] methanesulfonate is sourced from PubChem (CID 121329963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).