4-methylbenzenesulfonic acid;7H-pyrrolo[2,3-d]pyrimidine

C13H13N3O3S — CID 19087630

IUPAC4-methylbenzenesulfonic acid;7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1ccc(S(=O)(=O)O)cc1.c1ncc2cc[nH]c2n1
InChIInChI=1S/C7H8O3S.C6H5N3/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-8-6-5(1)3-7-4-9-6/h2-5H,1H3,(H,8,9,10);1-4H,(H,7,8,9)
InChIKeySDCVTUZMZOCTNV-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.20
Rot. Bonds1

About 4-methylbenzenesulfonic acid;7H-pyrrolo[2,3-d]pyrimidine

4-methylbenzenesulfonic acid;7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 19087630) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;7H-pyrrolo[2,3-d]pyrimidine
PubChem CID19087630
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name4-methylbenzenesulfonic acid;7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1ccc(S(=O)(=O)O)cc1.c1ncc2cc[nH]c2n1
InChIInChI=1S/C7H8O3S.C6H5N3/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-8-6-5(1)3-7-4-9-6/h2-5H,1H3,(H,8,9,10);1-4H,(H,7,8,9)
InChIKeySDCVTUZMZOCTNV-UHFFFAOYSA-N
XLogP2.20
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzenesulfonic acid;1H-pyrazolo[3,4-d]pyrimidine
CID 87375586
CID 87584548
CID 87584548
4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
benzene;4-methylbenzenesulfonic acid
CID 22637252
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-methylbenzenesulfonic acid;7H-pyrrolo[2,3-d]pyrimidine (CID 19087630) is 4-methylbenzenesulfonic acid;7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-methylbenzenesulfonic acid;7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-methylbenzenesulfonic acid;7H-pyrrolo[2,3-d]pyrimidine is Cc1ccc(S(=O)(=O)O)cc1.c1ncc2cc[nH]c2n1.
What is the InChIKey of 4-methylbenzenesulfonic acid;7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is SDCVTUZMZOCTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C6H5N3/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-8-6-5(1)3-7-4-9-6/h2-5H,1H3,(H,8,9,10);1-4H,(H,7,8,9).
What are the key properties of 4-methylbenzenesulfonic acid;7H-pyrrolo[2,3-d]pyrimidine?
4-methylbenzenesulfonic acid;7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 291.33 g/mol, XLogP of 2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 19087630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).