(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanesulfonyl chloride

C9H13ClN2O2S — CID 84706764

IUPAC(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanesulfonyl chloride
SMILESCn1nc(CS(=O)(=O)Cl)c2c1CCCC2
InChIInChI=1S/C9H13ClN2O2S/c1-12-9-5-3-2-4-7(9)8(11-12)6-15(10,13)14/h2-6H2,1H3
InChIKeyJIRLNQFCELJFQS-UHFFFAOYSA-N
MW248.73 g/mol
LogP1.37
Rot. Bonds2

About (1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanesulfonyl chloride

(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanesulfonyl chloride (PubChem CID 84706764) has the molecular formula C9H13ClN2O2S and a molecular weight of 248.73 g/mol. Its IUPAC name is (1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanesulfonyl chloride.

Molecular Properties

Compound Name(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanesulfonyl chloride
PubChem CID84706764
Molecular FormulaC9H13ClN2O2S
Molecular Weight248.73 g/mol
Exact Mass248.04
IUPAC Name(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanesulfonyl chloride
SMILESCn1nc(CS(=O)(=O)Cl)c2c1CCCC2
InChIInChI=1S/C9H13ClN2O2S/c1-12-9-5-3-2-4-7(9)8(11-12)6-15(10,13)14/h2-6H2,1H3
InChIKeyJIRLNQFCELJFQS-UHFFFAOYSA-N
XLogP1.37
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanesulfonyl chloride?
The IUPAC name of (1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanesulfonyl chloride (CID 84706764) is (1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanesulfonyl chloride.
What is the SMILES notation for (1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanesulfonyl chloride?
The canonical SMILES for (1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanesulfonyl chloride is Cn1nc(CS(=O)(=O)Cl)c2c1CCCC2.
What is the InChIKey of (1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanesulfonyl chloride?
The InChIKey is JIRLNQFCELJFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2S/c1-12-9-5-3-2-4-7(9)8(11-12)6-15(10,13)14/h2-6H2,1H3.
What are the key properties of (1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanesulfonyl chloride?
(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanesulfonyl chloride has a molecular weight of 248.73 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanesulfonyl chloride is sourced from PubChem (CID 84706764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).