4-[4-(4-nitrophenyl)butoxy]benzenesulfonyl fluoride

C16H16FNO5S — CID 125468079

IUPAC4-[4-(4-nitrophenyl)butoxy]benzenesulfonyl fluoride
SMILESO=[N+]([O-])c1ccc(CCCCOc2ccc(S(=O)(=O)F)cc2)cc1
InChIInChI=1S/C16H16FNO5S/c17-24(21,22)16-10-8-15(9-11-16)23-12-2-1-3-13-4-6-14(7-5-13)18(19)20/h4-11H,1-3,12H2
InChIKeyUMKDXFITPHISHX-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.65
Rot. Bonds8

About 4-[4-(4-nitrophenyl)butoxy]benzenesulfonyl fluoride

4-[4-(4-nitrophenyl)butoxy]benzenesulfonyl fluoride (PubChem CID 125468079) has the molecular formula C16H16FNO5S and a molecular weight of 353.37 g/mol. Its IUPAC name is 4-[4-(4-nitrophenyl)butoxy]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[4-(4-nitrophenyl)butoxy]benzenesulfonyl fluoride
PubChem CID125468079
Molecular FormulaC16H16FNO5S
Molecular Weight353.37 g/mol
Exact Mass353.07
IUPAC Name4-[4-(4-nitrophenyl)butoxy]benzenesulfonyl fluoride
SMILESO=[N+]([O-])c1ccc(CCCCOc2ccc(S(=O)(=O)F)cc2)cc1
InChIInChI=1S/C16H16FNO5S/c17-24(21,22)16-10-8-15(9-11-16)23-12-2-1-3-13-4-6-14(7-5-13)18(19)20/h4-11H,1-3,12H2
InChIKeyUMKDXFITPHISHX-UHFFFAOYSA-N
XLogP3.65
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene
CID 154265214
3-(4-nitrophenoxy)propane-1-sulfonic acid
CID 3017110
2-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethanamine
CID 142384195
8-(4-nitrophenoxy)octyl methanesulfonate
CID 177068019
1-(4-bromobutoxy)-4-nitrobenzene
CID 2063669
[6-(hydroxymethyl)-4-[4-(4-nitrophenyl)butoxy]-2-pyridinyl]methanol
CID 102398682
1-nitro-4-octadecoxybenzene
CID 4258205
1-(3-iodopropoxy)-4-nitrobenzene
CID 15675890
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
(4-nitrophenyl)-[4-[8-[4-[(4-nitrophenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 102425996
9-(4-nitrophenyl)nonyl hydrogen carbonate
CID 178069653

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-nitrophenyl)butoxy]benzenesulfonyl fluoride?
The IUPAC name of 4-[4-(4-nitrophenyl)butoxy]benzenesulfonyl fluoride (CID 125468079) is 4-[4-(4-nitrophenyl)butoxy]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[4-(4-nitrophenyl)butoxy]benzenesulfonyl fluoride?
The canonical SMILES for 4-[4-(4-nitrophenyl)butoxy]benzenesulfonyl fluoride is O=[N+]([O-])c1ccc(CCCCOc2ccc(S(=O)(=O)F)cc2)cc1.
What is the InChIKey of 4-[4-(4-nitrophenyl)butoxy]benzenesulfonyl fluoride?
The InChIKey is UMKDXFITPHISHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO5S/c17-24(21,22)16-10-8-15(9-11-16)23-12-2-1-3-13-4-6-14(7-5-13)18(19)20/h4-11H,1-3,12H2.
What are the key properties of 4-[4-(4-nitrophenyl)butoxy]benzenesulfonyl fluoride?
4-[4-(4-nitrophenyl)butoxy]benzenesulfonyl fluoride has a molecular weight of 353.37 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-nitrophenyl)butoxy]benzenesulfonyl fluoride is sourced from PubChem (CID 125468079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).