4-(1-butylsulfonylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene

C18H27FO3S — CID 58218476

IUPAC4-(1-butylsulfonylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene
SMILESCCCCS(=O)(=O)CC(CC)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C18H27FO3S/c1-3-5-10-23(20,21)13-15(4-2)16-8-9-17(19)18(11-16)22-12-14-6-7-14/h8-9,11,14-15H,3-7,10,12-13H2,1-2H3
InChIKeyFXLRBDMXNCFOII-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.32
Rot. Bonds10

About 4-(1-butylsulfonylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene

4-(1-butylsulfonylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene (PubChem CID 58218476) has the molecular formula C18H27FO3S and a molecular weight of 342.48 g/mol. Its IUPAC name is 4-(1-butylsulfonylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene.

Molecular Properties

Compound Name4-(1-butylsulfonylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene
PubChem CID58218476
Molecular FormulaC18H27FO3S
Molecular Weight342.48 g/mol
Exact Mass342.17
IUPAC Name4-(1-butylsulfonylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene
SMILESCCCCS(=O)(=O)CC(CC)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C18H27FO3S/c1-3-5-10-23(20,21)13-15(4-2)16-8-9-17(19)18(11-16)22-12-14-6-7-14/h8-9,11,14-15H,3-7,10,12-13H2,1-2H3
InChIKeyFXLRBDMXNCFOII-UHFFFAOYSA-N
XLogP4.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]-1-hydroxy-2H-isoquinolin-3-one
CID 157393300
5-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpentyl]-1,3-diazinane-2,4,6-trione
CID 159496956
2-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-[3-(2,2-dimethylpropoxy)propylsulfonyl]ethyl]thiophene
CID 158610582
[4-[[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylmethyl]phenyl]methanamine
CID 158673497
3-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]pyrrolo[3,4-b]pyrazine-5,7-dione
CID 157126285
1-[(2R)-1-butylsulfonylpropan-2-yl]-3-(cyclopropylmethoxy)benzene
CID 58218504
2-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]imidazo[5,1-e]pyrazole-4,6-dione
CID 161000824
1-[5-[(2R)-2-[4-chloro-3-(cyclopropylmethoxy)phenyl]butyl]sulfonylpentyl]imidazolidine-2,4-dione
CID 161192128
N-[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-4-(methylamino)butane-1-sulfonamide
CID 146228258
1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylethanamine
CID 142360265
3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfamoyl]propyl acetate
CID 155370300
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 146352863

Frequently Asked Questions

What is the IUPAC name of 4-(1-butylsulfonylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene?
The IUPAC name of 4-(1-butylsulfonylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene (CID 58218476) is 4-(1-butylsulfonylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene.
What is the SMILES notation for 4-(1-butylsulfonylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene?
The canonical SMILES for 4-(1-butylsulfonylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene is CCCCS(=O)(=O)CC(CC)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 4-(1-butylsulfonylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene?
The InChIKey is FXLRBDMXNCFOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FO3S/c1-3-5-10-23(20,21)13-15(4-2)16-8-9-17(19)18(11-16)22-12-14-6-7-14/h8-9,11,14-15H,3-7,10,12-13H2,1-2H3.
What are the key properties of 4-(1-butylsulfonylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene?
4-(1-butylsulfonylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene has a molecular weight of 342.48 g/mol, XLogP of 4.32, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butylsulfonylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene is sourced from PubChem (CID 58218476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).