1-(4-methoxyphenyl)sulfonyl-5-phenylpyrrole-3-carbaldehyde

C18H15NO4S — CID 86232923

IUPAC1-(4-methoxyphenyl)sulfonyl-5-phenylpyrrole-3-carbaldehyde
SMILESCOc1ccc(S(=O)(=O)n2cc(C=O)cc2-c2ccccc2)cc1
InChIInChI=1S/C18H15NO4S/c1-23-16-7-9-17(10-8-16)24(21,22)19-12-14(13-20)11-18(19)15-5-3-2-4-6-15/h2-13H,1H3
InChIKeyBPRMKLNVSHQQKX-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.21
Rot. Bonds5

About 1-(4-methoxyphenyl)sulfonyl-5-phenylpyrrole-3-carbaldehyde

1-(4-methoxyphenyl)sulfonyl-5-phenylpyrrole-3-carbaldehyde (PubChem CID 86232923) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-5-phenylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-5-phenylpyrrole-3-carbaldehyde
PubChem CID86232923
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC Name1-(4-methoxyphenyl)sulfonyl-5-phenylpyrrole-3-carbaldehyde
SMILESCOc1ccc(S(=O)(=O)n2cc(C=O)cc2-c2ccccc2)cc1
InChIInChI=1S/C18H15NO4S/c1-23-16-7-9-17(10-8-16)24(21,22)19-12-14(13-20)11-18(19)15-5-3-2-4-6-15/h2-13H,1H3
InChIKeyBPRMKLNVSHQQKX-UHFFFAOYSA-N
XLogP3.21
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-5-phenylpyrrole-3-carbaldehyde?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-5-phenylpyrrole-3-carbaldehyde (CID 86232923) is 1-(4-methoxyphenyl)sulfonyl-5-phenylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-5-phenylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-5-phenylpyrrole-3-carbaldehyde is COc1ccc(S(=O)(=O)n2cc(C=O)cc2-c2ccccc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-5-phenylpyrrole-3-carbaldehyde?
The InChIKey is BPRMKLNVSHQQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S/c1-23-16-7-9-17(10-8-16)24(21,22)19-12-14(13-20)11-18(19)15-5-3-2-4-6-15/h2-13H,1H3.
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-5-phenylpyrrole-3-carbaldehyde?
1-(4-methoxyphenyl)sulfonyl-5-phenylpyrrole-3-carbaldehyde has a molecular weight of 341.39 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-5-phenylpyrrole-3-carbaldehyde is sourced from PubChem (CID 86232923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).