disodium;3-oxidosulfonothioylpropane-1-sulfonate

C3H6Na2O5S3 — CID 20835978

IUPACdisodium;3-oxidosulfonothioylpropane-1-sulfonate
SMILESO=S(=O)([O-])CCCS(=O)([O-])=S.[Na+].[Na+]
InChIInChI=1S/C3H8O5S3.2Na/c4-10(5,6)2-1-3-11(7,8)9;;/h1-3H2,(H,4,5,6)(H,7,8,9);;/q;2*+1/p-2
InChIKeyZNMPGNBAZNOMMI-UHFFFAOYSA-L
MW264.26 g/mol
LogP-7.19
Rot. Bonds4

About disodium;3-oxidosulfonothioylpropane-1-sulfonate

disodium;3-oxidosulfonothioylpropane-1-sulfonate (PubChem CID 20835978) has the molecular formula C3H6Na2O5S3 and a molecular weight of 264.26 g/mol. Its IUPAC name is disodium;3-oxidosulfonothioylpropane-1-sulfonate.

Molecular Properties

Compound Namedisodium;3-oxidosulfonothioylpropane-1-sulfonate
PubChem CID20835978
Molecular FormulaC3H6Na2O5S3
Molecular Weight264.26 g/mol
Exact Mass263.92
IUPAC Namedisodium;3-oxidosulfonothioylpropane-1-sulfonate
SMILESO=S(=O)([O-])CCCS(=O)([O-])=S.[Na+].[Na+]
InChIInChI=1S/C3H8O5S3.2Na/c4-10(5,6)2-1-3-11(7,8)9;;/h1-3H2,(H,4,5,6)(H,7,8,9);;/q;2*+1/p-2
InChIKeyZNMPGNBAZNOMMI-UHFFFAOYSA-L
XLogP-7.19
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 5-7.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;3-oxidosulfonothioylpropane-1-sulfonate?
The IUPAC name of disodium;3-oxidosulfonothioylpropane-1-sulfonate (CID 20835978) is disodium;3-oxidosulfonothioylpropane-1-sulfonate.
What is the SMILES notation for disodium;3-oxidosulfonothioylpropane-1-sulfonate?
The canonical SMILES for disodium;3-oxidosulfonothioylpropane-1-sulfonate is O=S(=O)([O-])CCCS(=O)([O-])=S.[Na+].[Na+].
What is the InChIKey of disodium;3-oxidosulfonothioylpropane-1-sulfonate?
The InChIKey is ZNMPGNBAZNOMMI-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H8O5S3.2Na/c4-10(5,6)2-1-3-11(7,8)9;;/h1-3H2,(H,4,5,6)(H,7,8,9);;/q;2*+1/p-2.
What are the key properties of disodium;3-oxidosulfonothioylpropane-1-sulfonate?
disodium;3-oxidosulfonothioylpropane-1-sulfonate has a molecular weight of 264.26 g/mol, XLogP of -7.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-oxidosulfonothioylpropane-1-sulfonate is sourced from PubChem (CID 20835978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).