CID 172714643

H3ClNaO3S — CID 172714643

IUPAC—
SMILESCl.O=S(O)O.[Na]
InChIInChI=1S/ClH.Na.H2O3S/c;;1-4(2)3/h1H;;(H2,1,2,3)
InChIKeyXPGRXLFILPSHEL-UHFFFAOYSA-N
MW141.53 g/mol
LogP-0.28
Rot. Bonds

About CID 172714643

CID 172714643 (PubChem CID 172714643) has the molecular formula H3ClNaO3S and a molecular weight of 141.53 g/mol.

Molecular Properties

Compound NameCID 172714643
PubChem CID172714643
Molecular FormulaH3ClNaO3S
Molecular Weight141.53 g/mol
Exact Mass140.94
IUPAC Name—
SMILESCl.O=S(O)O.[Na]
InChIInChI=1S/ClH.Na.H2O3S/c;;1-4(2)3/h1H;;(H2,1,2,3)
InChIKeyXPGRXLFILPSHEL-UHFFFAOYSA-N
XLogP-0.28
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.53
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 CID 172714643?
The IUPAC name of CID 172714643 (CID 172714643) is not available.
What is the SMILES notation for CID 172714643?
The canonical SMILES for CID 172714643 is Cl.O=S(O)O.[Na].
What is the InChIKey of CID 172714643?
The InChIKey is XPGRXLFILPSHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/ClH.Na.H2O3S/c;;1-4(2)3/h1H;;(H2,1,2,3).
What are the key properties of CID 172714643?
CID 172714643 has a molecular weight of 141.53 g/mol, XLogP of -0.28, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172714643 is sourced from PubChem (CID 172714643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).