5-(oxan-2-yl)-1H-pyrazole-3-sulfinic acid

C8H12N2O3S — CID 175138612

IUPAC5-(oxan-2-yl)-1H-pyrazole-3-sulfinic acid
SMILESO=S(O)c1cc(C2CCCCO2)[nH]n1
InChIInChI=1S/C8H12N2O3S/c11-14(12)8-5-6(9-10-8)7-3-1-2-4-13-7/h5,7H,1-4H2,(H,9,10)(H,11,12)
InChIKeyCGCLLQNCYRJPEE-UHFFFAOYSA-N
MW216.26 g/mol
LogP1.23
Rot. Bonds2

About 5-(oxan-2-yl)-1H-pyrazole-3-sulfinic acid

5-(oxan-2-yl)-1H-pyrazole-3-sulfinic acid (PubChem CID 175138612) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 5-(oxan-2-yl)-1H-pyrazole-3-sulfinic acid.

Molecular Properties

Compound Name5-(oxan-2-yl)-1H-pyrazole-3-sulfinic acid
PubChem CID175138612
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name5-(oxan-2-yl)-1H-pyrazole-3-sulfinic acid
SMILESO=S(O)c1cc(C2CCCCO2)[nH]n1
InChIInChI=1S/C8H12N2O3S/c11-14(12)8-5-6(9-10-8)7-3-1-2-4-13-7/h5,7H,1-4H2,(H,9,10)(H,11,12)
InChIKeyCGCLLQNCYRJPEE-UHFFFAOYSA-N
XLogP1.23
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(oxan-2-yl)-1H-pyrazole-3-sulfinic acid?
The IUPAC name of 5-(oxan-2-yl)-1H-pyrazole-3-sulfinic acid (CID 175138612) is 5-(oxan-2-yl)-1H-pyrazole-3-sulfinic acid.
What is the SMILES notation for 5-(oxan-2-yl)-1H-pyrazole-3-sulfinic acid?
The canonical SMILES for 5-(oxan-2-yl)-1H-pyrazole-3-sulfinic acid is O=S(O)c1cc(C2CCCCO2)[nH]n1.
What is the InChIKey of 5-(oxan-2-yl)-1H-pyrazole-3-sulfinic acid?
The InChIKey is CGCLLQNCYRJPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c11-14(12)8-5-6(9-10-8)7-3-1-2-4-13-7/h5,7H,1-4H2,(H,9,10)(H,11,12).
What are the key properties of 5-(oxan-2-yl)-1H-pyrazole-3-sulfinic acid?
5-(oxan-2-yl)-1H-pyrazole-3-sulfinic acid has a molecular weight of 216.26 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-2-yl)-1H-pyrazole-3-sulfinic acid is sourced from PubChem (CID 175138612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).