CID 173352898

C6H7Na2O2S- — CID 173352898

IUPAC—
SMILESO=[SH-]=O.[H-].[H-].[Na+].[Na+].c1cc2ccc1-2
InChIInChI=1S/C6H4.2Na.HO2S.2H/c1-2-6-4-3-5(1)6;;;1-3-2;;/h1-4H;;;3H;;/q;2*+1;3*-1
InChIKeyMWOOQUOTOFFADN-UHFFFAOYSA-N
MW189.17 g/mol
LogP-4.61
Rot. Bonds

About CID 173352898

CID 173352898 (PubChem CID 173352898) has the molecular formula C6H7Na2O2S- and a molecular weight of 189.17 g/mol.

Molecular Properties

Compound NameCID 173352898
PubChem CID173352898
Molecular FormulaC6H7Na2O2S-
Molecular Weight189.17 g/mol
Exact Mass189.00
IUPAC Name—
SMILESO=[SH-]=O.[H-].[H-].[Na+].[Na+].c1cc2ccc1-2
InChIInChI=1S/C6H4.2Na.HO2S.2H/c1-2-6-4-3-5(1)6;;;1-3-2;;/h1-4H;;;3H;;/q;2*+1;3*-1
InChIKeyMWOOQUOTOFFADN-UHFFFAOYSA-N
XLogP-4.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-4.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173352898?
The IUPAC name of CID 173352898 (CID 173352898) is not available.
What is the SMILES notation for CID 173352898?
The canonical SMILES for CID 173352898 is O=[SH-]=O.[H-].[H-].[Na+].[Na+].c1cc2ccc1-2.
What is the InChIKey of CID 173352898?
The InChIKey is MWOOQUOTOFFADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.2Na.HO2S.2H/c1-2-6-4-3-5(1)6;;;1-3-2;;/h1-4H;;;3H;;/q;2*+1;3*-1.
What are the key properties of CID 173352898?
CID 173352898 has a molecular weight of 189.17 g/mol, XLogP of -4.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173352898 is sourced from PubChem (CID 173352898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).