2-fluoro-4-propan-2-yl-1-(3-propan-2-yloxycyclopentyl)sulfonylbenzene

C17H25FO3S — CID 91193741

IUPAC2-fluoro-4-propan-2-yl-1-(3-propan-2-yloxycyclopentyl)sulfonylbenzene
SMILESCC(C)OC1CCC(S(=O)(=O)c2ccc(C(C)C)cc2F)C1
InChIInChI=1S/C17H25FO3S/c1-11(2)13-5-8-17(16(18)9-13)22(19,20)15-7-6-14(10-15)21-12(3)4/h5,8-9,11-12,14-15H,6-7,10H2,1-4H3
InChIKeyGESQIOWCUWFEAH-UHFFFAOYSA-N
MW328.45 g/mol
LogP4.07
Rot. Bonds5

About 2-fluoro-4-propan-2-yl-1-(3-propan-2-yloxycyclopentyl)sulfonylbenzene

2-fluoro-4-propan-2-yl-1-(3-propan-2-yloxycyclopentyl)sulfonylbenzene (PubChem CID 91193741) has the molecular formula C17H25FO3S and a molecular weight of 328.45 g/mol. Its IUPAC name is 2-fluoro-4-propan-2-yl-1-(3-propan-2-yloxycyclopentyl)sulfonylbenzene.

Molecular Properties

Compound Name2-fluoro-4-propan-2-yl-1-(3-propan-2-yloxycyclopentyl)sulfonylbenzene
PubChem CID91193741
Molecular FormulaC17H25FO3S
Molecular Weight328.45 g/mol
Exact Mass328.15
IUPAC Name2-fluoro-4-propan-2-yl-1-(3-propan-2-yloxycyclopentyl)sulfonylbenzene
SMILESCC(C)OC1CCC(S(=O)(=O)c2ccc(C(C)C)cc2F)C1
InChIInChI=1S/C17H25FO3S/c1-11(2)13-5-8-17(16(18)9-13)22(19,20)15-7-6-14(10-15)21-12(3)4/h5,8-9,11-12,14-15H,6-7,10H2,1-4H3
InChIKeyGESQIOWCUWFEAH-UHFFFAOYSA-N
XLogP4.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Sulfonium, butylmethyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062270
1-(3-Ethoxy-1-fluoropropyl)sulfonyl-4-methylbenzene
CID 121008073
1-(3-Ethoxy-1-fluoro-2-methylsulfanylpropyl)sulfonyl-4-methylbenzene
CID 134876134
chloro-[[(2R,4R,5S)-4-fluoro-5-[(4-methylphenyl)sulfinylmethyl]oxolan-2-yl]methyl]mercury
CID 134880965
(3S)-3-fluoro-3-(4-methylsulfonylphenyl)oxolane
CID 162398286
1-Fluoro-4-[4-(2-methoxyethylsulfonyl)phenyl]-2-methylbenzene
CID 57189156
(1R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentan-1-ol
CID 58344310
(5R)-5-[(2-fluorophenyl)methyl]-6-(4-propan-2-ylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 59127317
1-[(Z)-1-[(3R,4S)-3,4-difluorocyclopentyl]prop-1-en-2-yl]-4-(2-methoxyethylsulfonyl)benzene
CID 68332010
1-[(2S)-2-(4-fluorophenyl)cyclopentyl]sulfonyl-4-methylbenzene
CID 68342696
1-[2-(3-Fluoro-3-methylbutoxy)propan-2-ylsulfonyl]-4-methylbenzene
CID 68372281
4-(3-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfonylphenyl)-3H-furan
CID 69329400

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-propan-2-yl-1-(3-propan-2-yloxycyclopentyl)sulfonylbenzene?
The IUPAC name of 2-fluoro-4-propan-2-yl-1-(3-propan-2-yloxycyclopentyl)sulfonylbenzene (CID 91193741) is 2-fluoro-4-propan-2-yl-1-(3-propan-2-yloxycyclopentyl)sulfonylbenzene.
What is the SMILES notation for 2-fluoro-4-propan-2-yl-1-(3-propan-2-yloxycyclopentyl)sulfonylbenzene?
The canonical SMILES for 2-fluoro-4-propan-2-yl-1-(3-propan-2-yloxycyclopentyl)sulfonylbenzene is CC(C)OC1CCC(S(=O)(=O)c2ccc(C(C)C)cc2F)C1.
What is the InChIKey of 2-fluoro-4-propan-2-yl-1-(3-propan-2-yloxycyclopentyl)sulfonylbenzene?
The InChIKey is GESQIOWCUWFEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FO3S/c1-11(2)13-5-8-17(16(18)9-13)22(19,20)15-7-6-14(10-15)21-12(3)4/h5,8-9,11-12,14-15H,6-7,10H2,1-4H3.
What are the key properties of 2-fluoro-4-propan-2-yl-1-(3-propan-2-yloxycyclopentyl)sulfonylbenzene?
2-fluoro-4-propan-2-yl-1-(3-propan-2-yloxycyclopentyl)sulfonylbenzene has a molecular weight of 328.45 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-propan-2-yl-1-(3-propan-2-yloxycyclopentyl)sulfonylbenzene is sourced from PubChem (CID 91193741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).