(5-acetyl-1-methylpyrrol-2-yl)methanesulfonic acid;2-(3-benzoylphenyl)ethanesulfonic acid

C23H25NO8S2 — CID 87995518

IUPAC(5-acetyl-1-methylpyrrol-2-yl)methanesulfonic acid;2-(3-benzoylphenyl)ethanesulfonic acid
SMILESCC(=O)c1ccc(CS(=O)(=O)O)n1C.O=C(c1ccccc1)c1cccc(CCS(=O)(=O)O)c1
InChIInChI=1S/C15H14O4S.C8H11NO4S/c16-15(13-6-2-1-3-7-13)14-8-4-5-12(11-14)9-10-20(17,18)19;1-6(10)8-4-3-7(9(8)2)5-14(11,12)13/h1-8,11H,9-10H2,(H,17,18,19);3-4H,5H2,1-2H3,(H,11,12,13)
InChIKeyIZXYAYACLRKPRE-UHFFFAOYSA-N
MW507.59 g/mol
LogP2.96
Rot. Bonds8

About (5-acetyl-1-methylpyrrol-2-yl)methanesulfonic acid;2-(3-benzoylphenyl)ethanesulfonic acid

(5-acetyl-1-methylpyrrol-2-yl)methanesulfonic acid;2-(3-benzoylphenyl)ethanesulfonic acid (PubChem CID 87995518) has the molecular formula C23H25NO8S2 and a molecular weight of 507.59 g/mol. Its IUPAC name is (5-acetyl-1-methylpyrrol-2-yl)methanesulfonic acid;2-(3-benzoylphenyl)ethanesulfonic acid.

Molecular Properties

Compound Name(5-acetyl-1-methylpyrrol-2-yl)methanesulfonic acid;2-(3-benzoylphenyl)ethanesulfonic acid
PubChem CID87995518
Molecular FormulaC23H25NO8S2
Molecular Weight507.59 g/mol
Exact Mass507.10
IUPAC Name(5-acetyl-1-methylpyrrol-2-yl)methanesulfonic acid;2-(3-benzoylphenyl)ethanesulfonic acid
SMILESCC(=O)c1ccc(CS(=O)(=O)O)n1C.O=C(c1ccccc1)c1cccc(CCS(=O)(=O)O)c1
InChIInChI=1S/C15H14O4S.C8H11NO4S/c16-15(13-6-2-1-3-7-13)14-8-4-5-12(11-14)9-10-20(17,18)19;1-6(10)8-4-3-7(9(8)2)5-14(11,12)13/h1-8,11H,9-10H2,(H,17,18,19);3-4H,5H2,1-2H3,(H,11,12,13)
InChIKeyIZXYAYACLRKPRE-UHFFFAOYSA-N
XLogP2.96
TPSA147.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-benzoylphenyl)propane-1-sulfonic acid
CID 142913640
[3-(2-methoxyethyl)phenyl]-phenylmethanone
CID 91307514
1-(3-benzoylphenyl)propan-2-one;ethane
CID 144625692
3-[2-(3-benzoylphenyl)ethyl]-3,5,5-trimethylheptane-2,6-dione
CID 90453599
[3-(chloromethyl)phenyl]-phenylmethanone
CID 12677421
[3-[(3-phenoxyphenyl)methylperoxymethyl]phenyl]-phenylmethanone
CID 57045686
[3-(azetidin-1-ylmethyl)phenyl]-phenylmethanone
CID 24724838
(3-benzoylphenyl)-phenylmethanone;ethane
CID 145125865
bis[3-(2-bromoethyl)phenyl]methanone
CID 175893594
[3-[3-[(4-ethoxyphenyl)-dimethylsilyl]propyl]phenyl]-phenylmethanone
CID 15622142
[3-[3-(2-methoxy-2-phenylethoxy)-3-phenylpropyl]phenyl]-phenylmethanone
CID 90453606
2-methylprop-2-enoic acid;phenylmethanesulfonic acid
CID 160804699

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-1-methylpyrrol-2-yl)methanesulfonic acid;2-(3-benzoylphenyl)ethanesulfonic acid?
The IUPAC name of (5-acetyl-1-methylpyrrol-2-yl)methanesulfonic acid;2-(3-benzoylphenyl)ethanesulfonic acid (CID 87995518) is (5-acetyl-1-methylpyrrol-2-yl)methanesulfonic acid;2-(3-benzoylphenyl)ethanesulfonic acid.
What is the SMILES notation for (5-acetyl-1-methylpyrrol-2-yl)methanesulfonic acid;2-(3-benzoylphenyl)ethanesulfonic acid?
The canonical SMILES for (5-acetyl-1-methylpyrrol-2-yl)methanesulfonic acid;2-(3-benzoylphenyl)ethanesulfonic acid is CC(=O)c1ccc(CS(=O)(=O)O)n1C.O=C(c1ccccc1)c1cccc(CCS(=O)(=O)O)c1.
What is the InChIKey of (5-acetyl-1-methylpyrrol-2-yl)methanesulfonic acid;2-(3-benzoylphenyl)ethanesulfonic acid?
The InChIKey is IZXYAYACLRKPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S.C8H11NO4S/c16-15(13-6-2-1-3-7-13)14-8-4-5-12(11-14)9-10-20(17,18)19;1-6(10)8-4-3-7(9(8)2)5-14(11,12)13/h1-8,11H,9-10H2,(H,17,18,19);3-4H,5H2,1-2H3,(H,11,12,13).
What are the key properties of (5-acetyl-1-methylpyrrol-2-yl)methanesulfonic acid;2-(3-benzoylphenyl)ethanesulfonic acid?
(5-acetyl-1-methylpyrrol-2-yl)methanesulfonic acid;2-(3-benzoylphenyl)ethanesulfonic acid has a molecular weight of 507.59 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-1-methylpyrrol-2-yl)methanesulfonic acid;2-(3-benzoylphenyl)ethanesulfonic acid is sourced from PubChem (CID 87995518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).