2-fluoro-1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene

C17H27FO3S — CID 160748742

IUPAC2-fluoro-1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene
SMILESCOc1ccc(CCCCCCCS(=O)(=O)C(C)C)cc1F
InChIInChI=1S/C17H27FO3S/c1-14(2)22(19,20)12-8-6-4-5-7-9-15-10-11-17(21-3)16(18)13-15/h10-11,13-14H,4-9,12H2,1-3H3
InChIKeyNJCUDBFXZLQCNR-UHFFFAOYSA-N
MW330.46 g/mol
LogP4.15
Rot. Bonds10

About 2-fluoro-1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene

2-fluoro-1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene (PubChem CID 160748742) has the molecular formula C17H27FO3S and a molecular weight of 330.46 g/mol. Its IUPAC name is 2-fluoro-1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene.

Molecular Properties

Compound Name2-fluoro-1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene
PubChem CID160748742
Molecular FormulaC17H27FO3S
Molecular Weight330.46 g/mol
Exact Mass330.17
IUPAC Name2-fluoro-1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene
SMILESCOc1ccc(CCCCCCCS(=O)(=O)C(C)C)cc1F
InChIInChI=1S/C17H27FO3S/c1-14(2)22(19,20)12-8-6-4-5-7-9-15-10-11-17(21-3)16(18)13-15/h10-11,13-14H,4-9,12H2,1-3H3
InChIKeyNJCUDBFXZLQCNR-UHFFFAOYSA-N
XLogP4.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 54.15
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

4-(7-tert-butylsulfonylheptyl)-2-fluoro-1-methoxybenzene
CID 59546163
4-chloro-1-methoxy-2-(7-propan-2-ylsulfonylheptyl)benzene
CID 160748743
5-(3-fluoro-4-methoxyphenyl)-N-(2-methylpropyl)pentan-1-amine
CID 65305492
4-(3-fluoro-4-methoxyphenyl)-N,N-dimethylbutan-1-amine
CID 155593714
5-(3-fluoro-4-methoxyphenyl)-N-methylpentan-2-amine
CID 64503531
2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]propanoic acid
CID 43332376
4-(bromomethyl)-2-fluoro-1-(2-propan-2-ylsulfonylethoxy)benzene
CID 107691560
N,N-dimethyl-4-(8-propan-2-ylsulfonyloctyl)aniline
CID 59545884
N-[6-(3-fluoro-4-methoxyphenyl)hexyl]cyclopropanamine
CID 65306006
4-(3-fluoro-4-methoxyphenyl)-N-propan-2-ylbutan-2-amine
CID 112518328
N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195380
2-(3-fluoro-4-methoxyphenyl)acetaldehyde
CID 62796139

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene?
The IUPAC name of 2-fluoro-1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene (CID 160748742) is 2-fluoro-1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene.
What is the SMILES notation for 2-fluoro-1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene?
The canonical SMILES for 2-fluoro-1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene is COc1ccc(CCCCCCCS(=O)(=O)C(C)C)cc1F.
What is the InChIKey of 2-fluoro-1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene?
The InChIKey is NJCUDBFXZLQCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FO3S/c1-14(2)22(19,20)12-8-6-4-5-7-9-15-10-11-17(21-3)16(18)13-15/h10-11,13-14H,4-9,12H2,1-3H3.
What are the key properties of 2-fluoro-1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene?
2-fluoro-1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene has a molecular weight of 330.46 g/mol, XLogP of 4.15, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene is sourced from PubChem (CID 160748742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).