1-fluoro-4-(3-methoxycyclohexyl)sulfonylbenzene

C13H17FO3S — CID 64718182

IUPAC1-fluoro-4-(3-methoxycyclohexyl)sulfonylbenzene
SMILESCOC1CCCC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C13H17FO3S/c1-17-11-3-2-4-13(9-11)18(15,16)12-7-5-10(14)6-8-12/h5-8,11,13H,2-4,9H2,1H3
InChIKeyMXJKWMKXBFXPLH-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.56
Rot. Bonds3

About 1-fluoro-4-(3-methoxycyclohexyl)sulfonylbenzene

1-fluoro-4-(3-methoxycyclohexyl)sulfonylbenzene (PubChem CID 64718182) has the molecular formula C13H17FO3S and a molecular weight of 272.34 g/mol. Its IUPAC name is 1-fluoro-4-(3-methoxycyclohexyl)sulfonylbenzene.

Molecular Properties

Compound Name1-fluoro-4-(3-methoxycyclohexyl)sulfonylbenzene
PubChem CID64718182
Molecular FormulaC13H17FO3S
Molecular Weight272.34 g/mol
Exact Mass272.09
IUPAC Name1-fluoro-4-(3-methoxycyclohexyl)sulfonylbenzene
SMILESCOC1CCCC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C13H17FO3S/c1-17-11-3-2-4-13(9-11)18(15,16)12-7-5-10(14)6-8-12/h5-8,11,13H,2-4,9H2,1H3
InChIKeyMXJKWMKXBFXPLH-UHFFFAOYSA-N
XLogP2.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,3R)-3-methoxycyclohexyl]sulfonylbenzene
CID 102011153
3-(4-fluorophenyl)sulfonylcyclopentan-1-amine
CID 64724253
5-bromo-2-(3-methoxycyclohexyl)sulfonylaniline
CID 81184946
cyclobutyl-(4-fluorophenyl)-methylidene-oxo-λ6-sulfane
CID 89038379
4-fluoro-N-(3-methoxycyclobutyl)benzenesulfonamide
CID 104600641
1-(4-fluorophenyl)sulfonyl-3-methoxypyrrolidine
CID 108781060
(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 128989393
(3-fluorocyclohexyl)sulfonylbenzene
CID 66796259
N-methyl-3-(4-methylphenyl)sulfonylcyclohexan-1-amine
CID 64716296
3-(3,4-difluorophenyl)sulfonyl-N-methylcyclohexan-1-amine
CID 64715064
4-cyclopropylsulfonylbenzenesulfonyl fluoride
CID 166000908
1-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
CID 90106963

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(3-methoxycyclohexyl)sulfonylbenzene?
The IUPAC name of 1-fluoro-4-(3-methoxycyclohexyl)sulfonylbenzene (CID 64718182) is 1-fluoro-4-(3-methoxycyclohexyl)sulfonylbenzene.
What is the SMILES notation for 1-fluoro-4-(3-methoxycyclohexyl)sulfonylbenzene?
The canonical SMILES for 1-fluoro-4-(3-methoxycyclohexyl)sulfonylbenzene is COC1CCCC(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 1-fluoro-4-(3-methoxycyclohexyl)sulfonylbenzene?
The InChIKey is MXJKWMKXBFXPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3S/c1-17-11-3-2-4-13(9-11)18(15,16)12-7-5-10(14)6-8-12/h5-8,11,13H,2-4,9H2,1H3.
What are the key properties of 1-fluoro-4-(3-methoxycyclohexyl)sulfonylbenzene?
1-fluoro-4-(3-methoxycyclohexyl)sulfonylbenzene has a molecular weight of 272.34 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(3-methoxycyclohexyl)sulfonylbenzene is sourced from PubChem (CID 64718182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).