1-(benzenesulfonyl)indole;4-methylbenzene-1,3-dicarboxylic acid

C23H19NO6S — CID 174496817

IUPAC1-(benzenesulfonyl)indole;4-methylbenzene-1,3-dicarboxylic acid
SMILESCc1ccc(C(=O)O)cc1C(=O)O.O=S(=O)(c1ccccc1)n1ccc2ccccc21
InChIInChI=1S/C14H11NO2S.C9H8O4/c16-18(17,13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)15;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h1-11H;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyCRZXLEAQGZJIMN-UHFFFAOYSA-N
MW437.47 g/mol
LogP4.27
Rot. Bonds4

About 1-(benzenesulfonyl)indole;4-methylbenzene-1,3-dicarboxylic acid

1-(benzenesulfonyl)indole;4-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174496817) has the molecular formula C23H19NO6S and a molecular weight of 437.47 g/mol. Its IUPAC name is 1-(benzenesulfonyl)indole;4-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)indole;4-methylbenzene-1,3-dicarboxylic acid
PubChem CID174496817
Molecular FormulaC23H19NO6S
Molecular Weight437.47 g/mol
Exact Mass437.09
IUPAC Name1-(benzenesulfonyl)indole;4-methylbenzene-1,3-dicarboxylic acid
SMILESCc1ccc(C(=O)O)cc1C(=O)O.O=S(=O)(c1ccccc1)n1ccc2ccccc21
InChIInChI=1S/C14H11NO2S.C9H8O4/c16-18(17,13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)15;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h1-11H;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyCRZXLEAQGZJIMN-UHFFFAOYSA-N
XLogP4.27
TPSA113.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonyl)pyrrole-2-carbaldehyde;4-methylbenzene-1,3-dicarboxylic acid
CID 174450720
4-methylbenzene-1,3-dicarboxylic acid;phthalic acid
CID 162069170
1-(3-bromo-4-methylphenyl)sulfonylindole
CID 66766050
methyl 1-(benzenesulfonyl)indole-6-carboxylate
CID 54598082
3-indol-1-ylsulfonylphenol
CID 59272903
4-methylbenzene-1,3-dicarboxylic acid;1-phenylethanone
CID 174537514
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
1-(4-chlorophenyl)sulfonylindole
CID 4689237
1-(2-methylphenyl)sulfonylindole
CID 53400635
3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxybenzoic acid
CID 167504687
4-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone
CID 174709579
(E)-4-[1-(benzenesulfonyl)indol-6-yl]-2-methylbut-3-en-2-ol
CID 11121404

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)indole;4-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)indole;4-methylbenzene-1,3-dicarboxylic acid (CID 174496817) is 1-(benzenesulfonyl)indole;4-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)indole;4-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)indole;4-methylbenzene-1,3-dicarboxylic acid is Cc1ccc(C(=O)O)cc1C(=O)O.O=S(=O)(c1ccccc1)n1ccc2ccccc21.
What is the InChIKey of 1-(benzenesulfonyl)indole;4-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is CRZXLEAQGZJIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S.C9H8O4/c16-18(17,13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)15;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h1-11H;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 1-(benzenesulfonyl)indole;4-methylbenzene-1,3-dicarboxylic acid?
1-(benzenesulfonyl)indole;4-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 437.47 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)indole;4-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174496817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).