CID 87560572

C4H4ClKNO3S — CID 87560572

IUPAC—
SMILESO=S(=O)(O)c1cc[nH]c1Cl.[K]
InChIInChI=1S/C4H4ClNO3S.K/c5-4-3(1-2-6-4)10(7,8)9;/h1-2,6H,(H,7,8,9);
InChIKeyOEWCAAFEQAYKPX-UHFFFAOYSA-N
MW220.70 g/mol
LogP0.53
Rot. Bonds1

About CID 87560572

CID 87560572 (PubChem CID 87560572) has the molecular formula C4H4ClKNO3S and a molecular weight of 220.70 g/mol.

Molecular Properties

Compound NameCID 87560572
PubChem CID87560572
Molecular FormulaC4H4ClKNO3S
Molecular Weight220.70 g/mol
Exact Mass219.92
IUPAC Name—
SMILESO=S(=O)(O)c1cc[nH]c1Cl.[K]
InChIInChI=1S/C4H4ClNO3S.K/c5-4-3(1-2-6-4)10(7,8)9;/h1-2,6H,(H,7,8,9);
InChIKeyOEWCAAFEQAYKPX-UHFFFAOYSA-N
XLogP0.53
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 87560572?
The IUPAC name of CID 87560572 (CID 87560572) is not available.
What is the SMILES notation for CID 87560572?
The canonical SMILES for CID 87560572 is O=S(=O)(O)c1cc[nH]c1Cl.[K].
What is the InChIKey of CID 87560572?
The InChIKey is OEWCAAFEQAYKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClNO3S.K/c5-4-3(1-2-6-4)10(7,8)9;/h1-2,6H,(H,7,8,9);.
What are the key properties of CID 87560572?
CID 87560572 has a molecular weight of 220.70 g/mol, XLogP of 0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87560572 is sourced from PubChem (CID 87560572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).