3-(3-benzoylphenyl)propane-1-sulfonic acid

C16H16O4S — CID 142913640

IUPAC3-(3-benzoylphenyl)propane-1-sulfonic acid
SMILESO=C(c1ccccc1)c1cccc(CCCS(=O)(=O)O)c1
InChIInChI=1S/C16H16O4S/c17-16(14-8-2-1-3-9-14)15-10-4-6-13(12-15)7-5-11-21(18,19)20/h1-4,6,8-10,12H,5,7,11H2,(H,18,19,20)
InChIKeyUQRVTYIEMOWGNP-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.74
Rot. Bonds6

About 3-(3-benzoylphenyl)propane-1-sulfonic acid

3-(3-benzoylphenyl)propane-1-sulfonic acid (PubChem CID 142913640) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 3-(3-benzoylphenyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3-benzoylphenyl)propane-1-sulfonic acid
PubChem CID142913640
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name3-(3-benzoylphenyl)propane-1-sulfonic acid
SMILESO=C(c1ccccc1)c1cccc(CCCS(=O)(=O)O)c1
InChIInChI=1S/C16H16O4S/c17-16(14-8-2-1-3-9-14)15-10-4-6-13(12-15)7-5-11-21(18,19)20/h1-4,6,8-10,12H,5,7,11H2,(H,18,19,20)
InChIKeyUQRVTYIEMOWGNP-UHFFFAOYSA-N
XLogP2.74
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-acetyl-1-methylpyrrol-2-yl)methanesulfonic acid;2-(3-benzoylphenyl)ethanesulfonic acid
CID 87995518
10-phenyldecane-1-sulfonic acid
CID 58984189
[3-(2-methoxyethyl)phenyl]-phenylmethanone
CID 91307514
[3-(chloromethyl)phenyl]-phenylmethanone
CID 12677421
3-[4-(3-phenylpropyl)-2-pyridinyl]propane-1-sulfonic acid
CID 87886254
bis[3-(2-bromoethyl)phenyl]methanone
CID 175893594
1-(3-benzoylphenyl)propan-2-one;ethane
CID 144625692
[3-[3-(2-methoxy-2-phenylethoxy)-3-phenylpropyl]phenyl]-phenylmethanone
CID 90453606
(3-benzoylphenyl)-phenylmethanone;ethane
CID 145125865
(3-benzoyl-5-benzylphenyl)-phenylmethanone
CID 13496348
4-[3-(pyridine-3-carbonyl)phenyl]butanoic acid
CID 18462017
4-(4-benzoylphenyl)-1-phenylbutan-1-one
CID 15737707

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzoylphenyl)propane-1-sulfonic acid?
The IUPAC name of 3-(3-benzoylphenyl)propane-1-sulfonic acid (CID 142913640) is 3-(3-benzoylphenyl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(3-benzoylphenyl)propane-1-sulfonic acid?
The canonical SMILES for 3-(3-benzoylphenyl)propane-1-sulfonic acid is O=C(c1ccccc1)c1cccc(CCCS(=O)(=O)O)c1.
What is the InChIKey of 3-(3-benzoylphenyl)propane-1-sulfonic acid?
The InChIKey is UQRVTYIEMOWGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c17-16(14-8-2-1-3-9-14)15-10-4-6-13(12-15)7-5-11-21(18,19)20/h1-4,6,8-10,12H,5,7,11H2,(H,18,19,20).
What are the key properties of 3-(3-benzoylphenyl)propane-1-sulfonic acid?
3-(3-benzoylphenyl)propane-1-sulfonic acid has a molecular weight of 304.37 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzoylphenyl)propane-1-sulfonic acid is sourced from PubChem (CID 142913640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).