4-(7-tert-butylsulfonylheptyl)-2-fluoro-1-methoxybenzene

C18H29FO3S — CID 59546163

IUPAC4-(7-tert-butylsulfonylheptyl)-2-fluoro-1-methoxybenzene
SMILESCOc1ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc1F
InChIInChI=1S/C18H29FO3S/c1-18(2,3)23(20,21)13-9-7-5-6-8-10-15-11-12-17(22-4)16(19)14-15/h11-12,14H,5-10,13H2,1-4H3
InChIKeyGWSXVNBXXISEMY-UHFFFAOYSA-N
MW344.49 g/mol
LogP4.54
Rot. Bonds9

About 4-(7-tert-butylsulfonylheptyl)-2-fluoro-1-methoxybenzene

4-(7-tert-butylsulfonylheptyl)-2-fluoro-1-methoxybenzene (PubChem CID 59546163) has the molecular formula C18H29FO3S and a molecular weight of 344.49 g/mol. Its IUPAC name is 4-(7-tert-butylsulfonylheptyl)-2-fluoro-1-methoxybenzene.

Molecular Properties

Compound Name4-(7-tert-butylsulfonylheptyl)-2-fluoro-1-methoxybenzene
PubChem CID59546163
Molecular FormulaC18H29FO3S
Molecular Weight344.49 g/mol
Exact Mass344.18
IUPAC Name4-(7-tert-butylsulfonylheptyl)-2-fluoro-1-methoxybenzene
SMILESCOc1ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc1F
InChIInChI=1S/C18H29FO3S/c1-18(2,3)23(20,21)13-9-7-5-6-8-10-15-11-12-17(22-4)16(19)14-15/h11-12,14H,5-10,13H2,1-4H3
InChIKeyGWSXVNBXXISEMY-UHFFFAOYSA-N
XLogP4.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene
CID 160748742
4-(7-tert-butylsulfonylheptyl)-1,2-dichlorobenzene
CID 159702488
4-(3-fluoro-4-methoxyphenyl)-N,N-dimethylbutan-1-amine
CID 155593714
4-(7-tert-butylsulfonylheptyl)-2-methyl-1-(trifluoromethyl)benzene
CID 159594806
7-tert-butylsulfonyl-1-(3,4-dimethoxyphenyl)heptan-2-one
CID 58144365
1-(7-tert-butylsulfonylheptyl)-3-chlorobenzene
CID 159161335
[4-(2-tert-butylsulfonylethoxy)-3-fluorophenyl]methanol
CID 107690715
N-[6-(3-fluoro-4-methoxyphenyl)hexyl]cyclopropanamine
CID 65306006
5-(3-fluoro-4-methoxyphenyl)-N-(2-methylpropyl)pentan-1-amine
CID 65305492
(2R)-N-(3-tert-butylsulfonylpropyl)-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-methyloctanamide;hydrochloride
CID 172865516
N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195380
8-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)octan-3-one
CID 58144175

Frequently Asked Questions

What is the IUPAC name of 4-(7-tert-butylsulfonylheptyl)-2-fluoro-1-methoxybenzene?
The IUPAC name of 4-(7-tert-butylsulfonylheptyl)-2-fluoro-1-methoxybenzene (CID 59546163) is 4-(7-tert-butylsulfonylheptyl)-2-fluoro-1-methoxybenzene.
What is the SMILES notation for 4-(7-tert-butylsulfonylheptyl)-2-fluoro-1-methoxybenzene?
The canonical SMILES for 4-(7-tert-butylsulfonylheptyl)-2-fluoro-1-methoxybenzene is COc1ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc1F.
What is the InChIKey of 4-(7-tert-butylsulfonylheptyl)-2-fluoro-1-methoxybenzene?
The InChIKey is GWSXVNBXXISEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FO3S/c1-18(2,3)23(20,21)13-9-7-5-6-8-10-15-11-12-17(22-4)16(19)14-15/h11-12,14H,5-10,13H2,1-4H3.
What are the key properties of 4-(7-tert-butylsulfonylheptyl)-2-fluoro-1-methoxybenzene?
4-(7-tert-butylsulfonylheptyl)-2-fluoro-1-methoxybenzene has a molecular weight of 344.49 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-tert-butylsulfonylheptyl)-2-fluoro-1-methoxybenzene is sourced from PubChem (CID 59546163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).