CID 66584623

C7H5CaNO3S — CID 66584623

IUPAC—
SMILESO=C1NS(=O)(=O)c2ccccc21.[Ca]
InChIInChI=1S/C7H5NO3S.Ca/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);
InChIKeyGSHUZVSNIBLGMR-UHFFFAOYSA-N
MW223.27 g/mol
LogP-0.26
Rot. Bonds

About CID 66584623

CID 66584623 (PubChem CID 66584623) has the molecular formula C7H5CaNO3S and a molecular weight of 223.27 g/mol.

Molecular Properties

Compound NameCID 66584623
PubChem CID66584623
Molecular FormulaC7H5CaNO3S
Molecular Weight223.27 g/mol
Exact Mass222.96
IUPAC Name—
SMILESO=C1NS(=O)(=O)c2ccccc21.[Ca]
InChIInChI=1S/C7H5NO3S.Ca/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);
InChIKeyGSHUZVSNIBLGMR-UHFFFAOYSA-N
XLogP-0.26
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 66584623?
The IUPAC name of CID 66584623 (CID 66584623) is not available.
What is the SMILES notation for CID 66584623?
The canonical SMILES for CID 66584623 is O=C1NS(=O)(=O)c2ccccc21.[Ca].
What is the InChIKey of CID 66584623?
The InChIKey is GSHUZVSNIBLGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3S.Ca/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);.
What are the key properties of CID 66584623?
CID 66584623 has a molecular weight of 223.27 g/mol, XLogP of -0.26, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66584623 is sourced from PubChem (CID 66584623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).