4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-3-fluorobenzonitrile

C22H22FNO4S — CID 146397627

IUPAC4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(-c2ccc(S(=O)(=O)CC3CCC4(CC3)OCCO4)cc2)c(F)c1
InChIInChI=1S/C22H22FNO4S/c23-21-13-17(14-24)1-6-20(21)18-2-4-19(5-3-18)29(25,26)15-16-7-9-22(10-8-16)27-11-12-28-22/h1-6,13,16H,7-12,15H2
InChIKeyMZKQMVDNKVIOGJ-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.07
Rot. Bonds4

About 4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-3-fluorobenzonitrile

4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-3-fluorobenzonitrile (PubChem CID 146397627) has the molecular formula C22H22FNO4S and a molecular weight of 415.49 g/mol. Its IUPAC name is 4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-3-fluorobenzonitrile
PubChem CID146397627
Molecular FormulaC22H22FNO4S
Molecular Weight415.49 g/mol
Exact Mass415.13
IUPAC Name4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(-c2ccc(S(=O)(=O)CC3CCC4(CC3)OCCO4)cc2)c(F)c1
InChIInChI=1S/C22H22FNO4S/c23-21-13-17(14-24)1-6-20(21)18-2-4-19(5-3-18)29(25,26)15-16-7-9-22(10-8-16)27-11-12-28-22/h1-6,13,16H,7-12,15H2
InChIKeyMZKQMVDNKVIOGJ-UHFFFAOYSA-N
XLogP4.07
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]benzonitrile
CID 153404221
4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)-3-(trifluoromethyl)phenyl]-3-fluorobenzonitrile
CID 146397699
4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzene-1,3-dicarbonitrile
CID 166027388
8-[(4-bromophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
CID 146397631
3-fluoro-4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]benzonitrile
CID 167680938
4-[[4-(4-chloro-2-fluorophenyl)phenyl]sulfonylmethyl]cyclohexan-1-ol
CID 58344117
4-(4-cyano-2-fluorophenyl)benzenesulfinate
CID 146397712
4-[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]morpholine
CID 58344182
4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-N,N-dimethylcyclohexan-1-amine
CID 58344134
[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]methanol
CID 58344321
(1R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentan-1-ol
CID 58344310
4-[4-[2-(4-ethylcyclohexen-1-yl)ethynyl]phenyl]-3-fluorobenzonitrile
CID 19984622

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-3-fluorobenzonitrile (CID 146397627) is 4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-3-fluorobenzonitrile is N#Cc1ccc(-c2ccc(S(=O)(=O)CC3CCC4(CC3)OCCO4)cc2)c(F)c1.
What is the InChIKey of 4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-3-fluorobenzonitrile?
The InChIKey is MZKQMVDNKVIOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO4S/c23-21-13-17(14-24)1-6-20(21)18-2-4-19(5-3-18)29(25,26)15-16-7-9-22(10-8-16)27-11-12-28-22/h1-6,13,16H,7-12,15H2.
What are the key properties of 4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-3-fluorobenzonitrile?
4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-3-fluorobenzonitrile has a molecular weight of 415.49 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-3-fluorobenzonitrile is sourced from PubChem (CID 146397627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).