(3-acetylindazol-1-yl)methanesulfonic acid

C10H10N2O4S — CID 135226401

IUPAC(3-acetylindazol-1-yl)methanesulfonic acid
SMILESCC(=O)c1nn(CS(=O)(=O)O)c2ccccc12
InChIInChI=1S/C10H10N2O4S/c1-7(13)10-8-4-2-3-5-9(8)12(11-10)6-17(14,15)16/h2-5H,6H2,1H3,(H,14,15,16)
InChIKeyRJPOUFPEWYNAMC-UHFFFAOYSA-N
MW254.27 g/mol
LogP1.08
Rot. Bonds3

About (3-acetylindazol-1-yl)methanesulfonic acid

(3-acetylindazol-1-yl)methanesulfonic acid (PubChem CID 135226401) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is (3-acetylindazol-1-yl)methanesulfonic acid.

Molecular Properties

Compound Name(3-acetylindazol-1-yl)methanesulfonic acid
PubChem CID135226401
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Name(3-acetylindazol-1-yl)methanesulfonic acid
SMILESCC(=O)c1nn(CS(=O)(=O)O)c2ccccc12
InChIInChI=1S/C10H10N2O4S/c1-7(13)10-8-4-2-3-5-9(8)12(11-10)6-17(14,15)16/h2-5H,6H2,1H3,(H,14,15,16)
InChIKeyRJPOUFPEWYNAMC-UHFFFAOYSA-N
XLogP1.08
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 51.08
H-Bond Donors ≤ 51
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 (3-acetylindazol-1-yl)methanesulfonic acid?
The IUPAC name of (3-acetylindazol-1-yl)methanesulfonic acid (CID 135226401) is (3-acetylindazol-1-yl)methanesulfonic acid.
What is the SMILES notation for (3-acetylindazol-1-yl)methanesulfonic acid?
The canonical SMILES for (3-acetylindazol-1-yl)methanesulfonic acid is CC(=O)c1nn(CS(=O)(=O)O)c2ccccc12.
What is the InChIKey of (3-acetylindazol-1-yl)methanesulfonic acid?
The InChIKey is RJPOUFPEWYNAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S/c1-7(13)10-8-4-2-3-5-9(8)12(11-10)6-17(14,15)16/h2-5H,6H2,1H3,(H,14,15,16).
What are the key properties of (3-acetylindazol-1-yl)methanesulfonic acid?
(3-acetylindazol-1-yl)methanesulfonic acid has a molecular weight of 254.27 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylindazol-1-yl)methanesulfonic acid is sourced from PubChem (CID 135226401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).