1-(benzenesulfonyl)pyrrole-2-carbaldehyde;4-methylbenzene-1,3-dicarboxylic acid

C20H17NO7S — CID 174450720

IUPAC1-(benzenesulfonyl)pyrrole-2-carbaldehyde;4-methylbenzene-1,3-dicarboxylic acid
SMILESCc1ccc(C(=O)O)cc1C(=O)O.O=Cc1cccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H9NO3S.C9H8O4/c13-9-10-5-4-8-12(10)16(14,15)11-6-2-1-3-7-11;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h1-9H;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeySXHHVBHYDDMRBM-UHFFFAOYSA-N
MW415.42 g/mol
LogP2.93
Rot. Bonds5

About 1-(benzenesulfonyl)pyrrole-2-carbaldehyde;4-methylbenzene-1,3-dicarboxylic acid

1-(benzenesulfonyl)pyrrole-2-carbaldehyde;4-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174450720) has the molecular formula C20H17NO7S and a molecular weight of 415.42 g/mol. Its IUPAC name is 1-(benzenesulfonyl)pyrrole-2-carbaldehyde;4-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)pyrrole-2-carbaldehyde;4-methylbenzene-1,3-dicarboxylic acid
PubChem CID174450720
Molecular FormulaC20H17NO7S
Molecular Weight415.42 g/mol
Exact Mass415.07
IUPAC Name1-(benzenesulfonyl)pyrrole-2-carbaldehyde;4-methylbenzene-1,3-dicarboxylic acid
SMILESCc1ccc(C(=O)O)cc1C(=O)O.O=Cc1cccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H9NO3S.C9H8O4/c13-9-10-5-4-8-12(10)16(14,15)11-6-2-1-3-7-11;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h1-9H;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeySXHHVBHYDDMRBM-UHFFFAOYSA-N
XLogP2.93
TPSA130.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)indole;4-methylbenzene-1,3-dicarboxylic acid
CID 174496817
4-methylbenzene-1,3-dicarboxylic acid;phthalic acid
CID 162069170
4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde
CID 174429054
4-methylbenzene-1,3-dicarboxylic acid;1-(quinolin-3-ylmethyl)pyrrole-2-carbaldehyde
CID 174463773
4-methylbenzene-1,3-dicarboxylic acid;1-phenylethanone
CID 174537514
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
4-methylbenzene-1,3-dicarboxylic acid;naphthalene-1-carbaldehyde
CID 161450660
4-methylbenzene-1,3-dicarboxylic acid;piperazine-1-carbaldehyde
CID 174755886
bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;4-methylbenzene-1,3-dicarboxylic acid
CID 174719896
1-(benzenesulfonyl)pyrrole-2-carboxylic acid
CID 83653929
[1-(benzenesulfonyl)pyrrol-2-yl]-(4-methylphenyl)methanone
CID 22928710
3-[1-(benzenesulfonyl)pyrrol-2-yl]-2-methylsulfonylprop-2-en-1-amine
CID 75081008

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)pyrrole-2-carbaldehyde;4-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)pyrrole-2-carbaldehyde;4-methylbenzene-1,3-dicarboxylic acid (CID 174450720) is 1-(benzenesulfonyl)pyrrole-2-carbaldehyde;4-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)pyrrole-2-carbaldehyde;4-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)pyrrole-2-carbaldehyde;4-methylbenzene-1,3-dicarboxylic acid is Cc1ccc(C(=O)O)cc1C(=O)O.O=Cc1cccn1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)pyrrole-2-carbaldehyde;4-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is SXHHVBHYDDMRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3S.C9H8O4/c13-9-10-5-4-8-12(10)16(14,15)11-6-2-1-3-7-11;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h1-9H;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 1-(benzenesulfonyl)pyrrole-2-carbaldehyde;4-methylbenzene-1,3-dicarboxylic acid?
1-(benzenesulfonyl)pyrrole-2-carbaldehyde;4-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 415.42 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)pyrrole-2-carbaldehyde;4-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174450720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).