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

C20H17NO8S — CID 174568376

IUPAC1-(benzenesulfonyl)pyrrole-3-carboxylic acid;2-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)cccc1C(=O)O.O=C(O)c1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C11H9NO4S.C9H8O4/c13-11(14)9-6-7-12(8-9)17(15,16)10-4-2-1-3-5-10;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h1-8H,(H,13,14);2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyNFYCOHQYRGYEGS-UHFFFAOYSA-N
MW431.42 g/mol
LogP2.81
Rot. Bonds5

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

1-(benzenesulfonyl)pyrrole-3-carboxylic acid;2-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174568376) has the molecular formula C20H17NO8S and a molecular weight of 431.42 g/mol. Its IUPAC name is 1-(benzenesulfonyl)pyrrole-3-carboxylic acid;2-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)pyrrole-3-carboxylic acid;2-methylbenzene-1,3-dicarboxylic acid
PubChem CID174568376
Molecular FormulaC20H17NO8S
Molecular Weight431.42 g/mol
Exact Mass431.07
IUPAC Name1-(benzenesulfonyl)pyrrole-3-carboxylic acid;2-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)cccc1C(=O)O.O=C(O)c1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C11H9NO4S.C9H8O4/c13-11(14)9-6-7-12(8-9)17(15,16)10-4-2-1-3-5-10;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h1-8H,(H,13,14);2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyNFYCOHQYRGYEGS-UHFFFAOYSA-N
XLogP2.81
TPSA150.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)pyrrole-3-carboxylic acid;2-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)pyrrole-3-carboxylic acid;2-methylbenzene-1,3-dicarboxylic acid (CID 174568376) is 1-(benzenesulfonyl)pyrrole-3-carboxylic acid;2-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)pyrrole-3-carboxylic acid;2-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)pyrrole-3-carboxylic acid;2-methylbenzene-1,3-dicarboxylic acid is Cc1c(C(=O)O)cccc1C(=O)O.O=C(O)c1ccn(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 1-(benzenesulfonyl)pyrrole-3-carboxylic acid;2-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is NFYCOHQYRGYEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4S.C9H8O4/c13-11(14)9-6-7-12(8-9)17(15,16)10-4-2-1-3-5-10;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h1-8H,(H,13,14);2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 1-(benzenesulfonyl)pyrrole-3-carboxylic acid;2-methylbenzene-1,3-dicarboxylic acid?
1-(benzenesulfonyl)pyrrole-3-carboxylic acid;2-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 431.42 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)pyrrole-3-carboxylic acid;2-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174568376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).