5-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1,3-benzothiazole

C15H15NO4S2 — CID 173161916

IUPAC5-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1,3-benzothiazole
SMILESCc1ccc(O)cc1S(=O)(=O)O.Cc1nc2ccccc2s1
InChIInChI=1S/C8H7NS.C7H8O4S/c1-6-9-7-4-2-3-5-8(7)10-6;1-5-2-3-6(8)4-7(5)12(9,10)11/h2-5H,1H3;2-4,8H,1H3,(H,9,10,11)
InChIKeyITYFCZICFNRMRD-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.55
Rot. Bonds1

About 5-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1,3-benzothiazole

5-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1,3-benzothiazole (PubChem CID 173161916) has the molecular formula C15H15NO4S2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 5-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1,3-benzothiazole
PubChem CID173161916
Molecular FormulaC15H15NO4S2
Molecular Weight337.42 g/mol
Exact Mass337.04
IUPAC Name5-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1,3-benzothiazole
SMILESCc1ccc(O)cc1S(=O)(=O)O.Cc1nc2ccccc2s1
InChIInChI=1S/C8H7NS.C7H8O4S/c1-6-9-7-4-2-3-5-8(7)10-6;1-5-2-3-6(8)4-7(5)12(9,10)11/h2-5H,1H3;2-4,8H,1H3,(H,9,10,11)
InChIKeyITYFCZICFNRMRD-UHFFFAOYSA-N
XLogP3.55
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1,3-benzothiazole?
The IUPAC name of 5-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1,3-benzothiazole (CID 173161916) is 5-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1,3-benzothiazole.
What is the SMILES notation for 5-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1,3-benzothiazole?
The canonical SMILES for 5-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1,3-benzothiazole is Cc1ccc(O)cc1S(=O)(=O)O.Cc1nc2ccccc2s1.
What is the InChIKey of 5-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1,3-benzothiazole?
The InChIKey is ITYFCZICFNRMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS.C7H8O4S/c1-6-9-7-4-2-3-5-8(7)10-6;1-5-2-3-6(8)4-7(5)12(9,10)11/h2-5H,1H3;2-4,8H,1H3,(H,9,10,11).
What are the key properties of 5-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1,3-benzothiazole?
5-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1,3-benzothiazole has a molecular weight of 337.42 g/mol, XLogP of 3.55, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1,3-benzothiazole is sourced from PubChem (CID 173161916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).