4-(4-phenylmethoxyphenoxy)butane-1-sulfonyl fluoride

C17H19FO4S — CID 71452048

IUPAC4-(4-phenylmethoxyphenoxy)butane-1-sulfonyl fluoride
SMILESO=S(=O)(F)CCCCOc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H19FO4S/c18-23(19,20)13-5-4-12-21-16-8-10-17(11-9-16)22-14-15-6-2-1-3-7-15/h1-3,6-11H,4-5,12-14H2
InChIKeyVFGPUBDBBUDHRZ-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.72
Rot. Bonds9

About 4-(4-phenylmethoxyphenoxy)butane-1-sulfonyl fluoride

4-(4-phenylmethoxyphenoxy)butane-1-sulfonyl fluoride (PubChem CID 71452048) has the molecular formula C17H19FO4S and a molecular weight of 338.40 g/mol. Its IUPAC name is 4-(4-phenylmethoxyphenoxy)butane-1-sulfonyl fluoride.

Molecular Properties

Compound Name4-(4-phenylmethoxyphenoxy)butane-1-sulfonyl fluoride
PubChem CID71452048
Molecular FormulaC17H19FO4S
Molecular Weight338.40 g/mol
Exact Mass338.10
IUPAC Name4-(4-phenylmethoxyphenoxy)butane-1-sulfonyl fluoride
SMILESO=S(=O)(F)CCCCOc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H19FO4S/c18-23(19,20)13-5-4-12-21-16-8-10-17(11-9-16)22-14-15-6-2-1-3-7-15/h1-3,6-11H,4-5,12-14H2
InChIKeyVFGPUBDBBUDHRZ-UHFFFAOYSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Phenyl-ethenesulfonic acid 4-benzyloxy-phenyl ester
CID 6027581
Hydroquinone dibenzyl ether
CID 69315
4-Benzyloxyanisole
CID 138794
7-(4-Benzyloxy-phenyl)-heptanesulfonyl fluoride
CID 25017344
7-(3-Benzyloxy-phenyl)-heptanesulfonyl fluoride
CID 25017345
7-(2-Benzyloxy-phenyl)-heptanesulfonyl fluoride
CID 25017346
7-(4-Benzyloxy-phenyl)-heptane-1-sulfonic acid methyl ester
CID 25017611
5-(4-Benzyloxy-phenyl)-pentanesulfonyl fluoride
CID 44128291
4-Methoxyphenyl phenylmethanesulfonate
CID 15074559
6-Phenylmethoxy-1,2lambda6-benzoxathiine 2,2-dioxide
CID 71716939
6-Prop-2-ynoxy-1,2lambda6-benzoxathiine 2,2-dioxide
CID 155520507
2-[4-(2-Methylphenoxy)phenoxy]ethyl thiocyanate
CID 10062484

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylmethoxyphenoxy)butane-1-sulfonyl fluoride?
The IUPAC name of 4-(4-phenylmethoxyphenoxy)butane-1-sulfonyl fluoride (CID 71452048) is 4-(4-phenylmethoxyphenoxy)butane-1-sulfonyl fluoride.
What is the SMILES notation for 4-(4-phenylmethoxyphenoxy)butane-1-sulfonyl fluoride?
The canonical SMILES for 4-(4-phenylmethoxyphenoxy)butane-1-sulfonyl fluoride is O=S(=O)(F)CCCCOc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 4-(4-phenylmethoxyphenoxy)butane-1-sulfonyl fluoride?
The InChIKey is VFGPUBDBBUDHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FO4S/c18-23(19,20)13-5-4-12-21-16-8-10-17(11-9-16)22-14-15-6-2-1-3-7-15/h1-3,6-11H,4-5,12-14H2.
What are the key properties of 4-(4-phenylmethoxyphenoxy)butane-1-sulfonyl fluoride?
4-(4-phenylmethoxyphenoxy)butane-1-sulfonyl fluoride has a molecular weight of 338.40 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylmethoxyphenoxy)butane-1-sulfonyl fluoride is sourced from PubChem (CID 71452048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).