2H-benzotriazole;2-methylbenzenesulfonic acid

C13H13N3O3S — CID 174960980

IUPAC2H-benzotriazole;2-methylbenzenesulfonic acid
SMILESCc1ccccc1S(=O)(=O)O.c1ccc2n[nH]nc2c1
InChIInChI=1S/C7H8O3S.C6H5N3/c1-6-4-2-3-5-7(6)11(8,9)10;1-2-4-6-5(3-1)7-9-8-6/h2-5H,1H3,(H,8,9,10);1-4H,(H,7,8,9)
InChIKeyKSLFVSFKNLLMSM-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.20
Rot. Bonds1

About 2H-benzotriazole;2-methylbenzenesulfonic acid

2H-benzotriazole;2-methylbenzenesulfonic acid (PubChem CID 174960980) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2H-benzotriazole;2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2H-benzotriazole;2-methylbenzenesulfonic acid
PubChem CID174960980
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name2H-benzotriazole;2-methylbenzenesulfonic acid
SMILESCc1ccccc1S(=O)(=O)O.c1ccc2n[nH]nc2c1
InChIInChI=1S/C7H8O3S.C6H5N3/c1-6-4-2-3-5-7(6)11(8,9)10;1-2-4-6-5(3-1)7-9-8-6/h2-5H,1H3,(H,8,9,10);1-4H,(H,7,8,9)
InChIKeyKSLFVSFKNLLMSM-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

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CID 173271723
2-methylbenzenesulfonic acid;sulfur trioxide
CID 158380582
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CID 87469588
2-methylbenzenesulfonic acid;bis(N-methylmethanamine);hydrochloride
CID 173034750
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CID 174793165
2-methylbenzenesulfonic acid;oxalonitrile;sulfane
CID 174812849
2-methylbenzenesulfonic acid;prop-1-ene
CID 174326125
2-methylbenzenesulfonic acid;propane-1,2,3-triol
CID 174914041
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CID 174880191

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazole;2-methylbenzenesulfonic acid?
The IUPAC name of 2H-benzotriazole;2-methylbenzenesulfonic acid (CID 174960980) is 2H-benzotriazole;2-methylbenzenesulfonic acid.
What is the SMILES notation for 2H-benzotriazole;2-methylbenzenesulfonic acid?
The canonical SMILES for 2H-benzotriazole;2-methylbenzenesulfonic acid is Cc1ccccc1S(=O)(=O)O.c1ccc2n[nH]nc2c1.
What is the InChIKey of 2H-benzotriazole;2-methylbenzenesulfonic acid?
The InChIKey is KSLFVSFKNLLMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C6H5N3/c1-6-4-2-3-5-7(6)11(8,9)10;1-2-4-6-5(3-1)7-9-8-6/h2-5H,1H3,(H,8,9,10);1-4H,(H,7,8,9).
What are the key properties of 2H-benzotriazole;2-methylbenzenesulfonic acid?
2H-benzotriazole;2-methylbenzenesulfonic acid 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 2H-benzotriazole;2-methylbenzenesulfonic acid is sourced from PubChem (CID 174960980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).