3-(4-benzoylphenoxy)propane-1-sulfonate

C16H15O5S- — CID 22616688

IUPAC3-(4-benzoylphenoxy)propane-1-sulfonate
SMILESO=C(c1ccccc1)c1ccc(OCCCS(=O)(=O)[O-])cc1
InChIInChI=1S/C16H16O5S/c17-16(13-5-2-1-3-6-13)14-7-9-15(10-8-14)21-11-4-12-22(18,19)20/h1-3,5-10H,4,11-12H2,(H,18,19,20)/p-1
InChIKeyBPLZPLKYBMLWGU-UHFFFAOYSA-M
MW319.36 g/mol
LogP2.23
Rot. Bonds7

About 3-(4-benzoylphenoxy)propane-1-sulfonate

3-(4-benzoylphenoxy)propane-1-sulfonate (PubChem CID 22616688) has the molecular formula C16H15O5S- and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-(4-benzoylphenoxy)propane-1-sulfonate.

Molecular Properties

Compound Name3-(4-benzoylphenoxy)propane-1-sulfonate
PubChem CID22616688
Molecular FormulaC16H15O5S-
Molecular Weight319.36 g/mol
Exact Mass319.06
IUPAC Name3-(4-benzoylphenoxy)propane-1-sulfonate
SMILESO=C(c1ccccc1)c1ccc(OCCCS(=O)(=O)[O-])cc1
InChIInChI=1S/C16H16O5S/c17-16(13-5-2-1-3-6-13)14-7-9-15(10-8-14)21-11-4-12-22(18,19)20/h1-3,5-10H,4,11-12H2,(H,18,19,20)/p-1
InChIKeyBPLZPLKYBMLWGU-UHFFFAOYSA-M
XLogP2.23
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
sodium 4-[4-[2-(4-octoxyphenyl)-1,2-diphenylethenyl]phenoxy]butane-1-sulfonate
CID 172972787
[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717760
[4-(2-aminooxyethoxy)phenyl]-phenylmethanone
CID 122389379
[4-[3-[3-[3-(4-benzoylphenoxy)propyl]-1-bicyclo[1.1.1]pentanyl]propoxy]phenyl]-phenylmethanone
CID 5250881
11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate
CID 153483732
4-[2-(benzenesulfonyl)ethoxy]benzoic acid
CID 43532538
[4-[9-(dimethylamino)nonoxy]phenyl]-phenylmethanone
CID 19760990
[4-[3-(2-chlorophenoxy)propoxy]phenyl]-phenylmethanone
CID 141062462
12-(4-benzoylphenoxy)dodecylphosphonic acid
CID 86002204
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
[4-(12-anilinododecoxy)phenyl]-phenylmethanone
CID 15398969

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzoylphenoxy)propane-1-sulfonate?
The IUPAC name of 3-(4-benzoylphenoxy)propane-1-sulfonate (CID 22616688) is 3-(4-benzoylphenoxy)propane-1-sulfonate.
What is the SMILES notation for 3-(4-benzoylphenoxy)propane-1-sulfonate?
The canonical SMILES for 3-(4-benzoylphenoxy)propane-1-sulfonate is O=C(c1ccccc1)c1ccc(OCCCS(=O)(=O)[O-])cc1.
What is the InChIKey of 3-(4-benzoylphenoxy)propane-1-sulfonate?
The InChIKey is BPLZPLKYBMLWGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16O5S/c17-16(13-5-2-1-3-6-13)14-7-9-15(10-8-14)21-11-4-12-22(18,19)20/h1-3,5-10H,4,11-12H2,(H,18,19,20)/p-1.
What are the key properties of 3-(4-benzoylphenoxy)propane-1-sulfonate?
3-(4-benzoylphenoxy)propane-1-sulfonate has a molecular weight of 319.36 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzoylphenoxy)propane-1-sulfonate is sourced from PubChem (CID 22616688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).