7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride

C20H25FO3S — CID 25017346

IUPAC7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride
SMILESO=S(=O)(F)CCCCCCCc1ccccc1OCc1ccccc1
InChIInChI=1S/C20H25FO3S/c21-25(22,23)16-10-3-1-2-7-13-19-14-8-9-15-20(19)24-17-18-11-5-4-6-12-18/h4-6,8-9,11-12,14-15H,1-3,7,10,13,16-17H2
InChIKeyYYBWQSNREKYEIW-UHFFFAOYSA-N
MW364.48 g/mol
LogP5.06
Rot. Bonds11

About 7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride

7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride (PubChem CID 25017346) has the molecular formula C20H25FO3S and a molecular weight of 364.48 g/mol. Its IUPAC name is 7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride.

Molecular Properties

Compound Name7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride
PubChem CID25017346
Molecular FormulaC20H25FO3S
Molecular Weight364.48 g/mol
Exact Mass364.15
IUPAC Name7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride
SMILESO=S(=O)(F)CCCCCCCc1ccccc1OCc1ccccc1
InChIInChI=1S/C20H25FO3S/c21-25(22,23)16-10-3-1-2-7-13-19-14-8-9-15-20(19)24-17-18-11-5-4-6-12-18/h4-6,8-9,11-12,14-15H,1-3,7,10,13,16-17H2
InChIKeyYYBWQSNREKYEIW-UHFFFAOYSA-N
XLogP5.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.48
LogP ≤ 55.06
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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Frequently Asked Questions

What is the IUPAC name of 7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride?
The IUPAC name of 7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride (CID 25017346) is 7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride.
What is the SMILES notation for 7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride?
The canonical SMILES for 7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride is O=S(=O)(F)CCCCCCCc1ccccc1OCc1ccccc1.
What is the InChIKey of 7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride?
The InChIKey is YYBWQSNREKYEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FO3S/c21-25(22,23)16-10-3-1-2-7-13-19-14-8-9-15-20(19)24-17-18-11-5-4-6-12-18/h4-6,8-9,11-12,14-15H,1-3,7,10,13,16-17H2.
What are the key properties of 7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride?
7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride has a molecular weight of 364.48 g/mol, XLogP of 5.06, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride is sourced from PubChem (CID 25017346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).