7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride

C20H25FO3S — CID 25017345

IUPAC7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride
SMILESO=S(=O)(F)CCCCCCCc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C20H25FO3S/c21-25(22,23)15-8-3-1-2-5-10-18-13-9-14-20(16-18)24-17-19-11-6-4-7-12-19/h4,6-7,9,11-14,16H,1-3,5,8,10,15,17H2
InChIKeyCEOCDYLHZFETSF-UHFFFAOYSA-N
MW364.48 g/mol
LogP5.06
Rot. Bonds11

About 7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride

7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride (PubChem CID 25017345) has the molecular formula C20H25FO3S and a molecular weight of 364.48 g/mol. Its IUPAC name is 7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride.

Molecular Properties

Compound Name7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride
PubChem CID25017345
Molecular FormulaC20H25FO3S
Molecular Weight364.48 g/mol
Exact Mass364.15
IUPAC Name7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride
SMILESO=S(=O)(F)CCCCCCCc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C20H25FO3S/c21-25(22,23)15-8-3-1-2-5-10-18-13-9-14-20(16-18)24-17-19-11-6-4-7-12-19/h4,6-7,9,11-14,16H,1-3,5,8,10,15,17H2
InChIKeyCEOCDYLHZFETSF-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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Related Compounds

Tripotassium 4-(3-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate
CID 16730264
Entsufon Sodium
CID 23691009
2-Phenyl-ethenesulfonic acid 4-benzyloxy-phenyl ester
CID 6027581
2-(3-Phenoxyphenyl)-1-phosphonatoethane-1-sulfonate
CID 56947013
4-[2-Fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
CID 56947048
4-[3-(2-Benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
CID 56947052
4-[3-(2-Fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
CID 56947054
Tripotassium (1S)-4-(3-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate
CID 15784674
7-(4-Benzyloxy-phenyl)-heptanesulfonyl fluoride
CID 25017344
7-(2-Benzyloxy-phenyl)-heptanesulfonyl fluoride
CID 25017346
7-(4-Benzyloxy-phenyl)-heptane-1-sulfonic acid methyl ester
CID 25017611
Tripotassium;4-[3-(3,5-difluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
CID 25222763

Frequently Asked Questions

What is the IUPAC name of 7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride?
The IUPAC name of 7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride (CID 25017345) is 7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride.
What is the SMILES notation for 7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride?
The canonical SMILES for 7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride is O=S(=O)(F)CCCCCCCc1cccc(OCc2ccccc2)c1.
What is the InChIKey of 7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride?
The InChIKey is CEOCDYLHZFETSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FO3S/c21-25(22,23)15-8-3-1-2-5-10-18-13-9-14-20(16-18)24-17-19-11-6-4-7-12-19/h4,6-7,9,11-14,16H,1-3,5,8,10,15,17H2.
What are the key properties of 7-(3-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride?
7-(3-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-(3-phenylmethoxyphenyl)heptane-1-sulfonyl fluoride is sourced from PubChem (CID 25017345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).