disodium;[methylsulfanyl(phosphonato)methyl]phosphonic acid

C2H6Na2O6P2S — CID 13305356

IUPACdisodium;[methylsulfanyl(phosphonato)methyl]phosphonic acid
SMILESCSC(P(=O)([O-])[O-])P(=O)(O)O.[Na+].[Na+]
InChIInChI=1S/C2H8O6P2S.2Na/c1-11-2(9(3,4)5)10(6,7)8;;/h2H,1H3,(H2,3,4,5)(H2,6,7,8);;/q;2*+1/p-2
InChIKeyBWWBOWGPAUIVQZ-UHFFFAOYSA-L
MW266.06 g/mol
LogP-7.27
Rot. Bonds3

About disodium;[methylsulfanyl(phosphonato)methyl]phosphonic acid

disodium;[methylsulfanyl(phosphonato)methyl]phosphonic acid (PubChem CID 13305356) has the molecular formula C2H6Na2O6P2S and a molecular weight of 266.06 g/mol. Its IUPAC name is disodium;[methylsulfanyl(phosphonato)methyl]phosphonic acid.

Molecular Properties

Compound Namedisodium;[methylsulfanyl(phosphonato)methyl]phosphonic acid
PubChem CID13305356
Molecular FormulaC2H6Na2O6P2S
Molecular Weight266.06 g/mol
Exact Mass265.92
IUPAC Namedisodium;[methylsulfanyl(phosphonato)methyl]phosphonic acid
SMILESCSC(P(=O)([O-])[O-])P(=O)(O)O.[Na+].[Na+]
InChIInChI=1S/C2H8O6P2S.2Na/c1-11-2(9(3,4)5)10(6,7)8;;/h2H,1H3,(H2,3,4,5)(H2,6,7,8);;/q;2*+1/p-2
InChIKeyBWWBOWGPAUIVQZ-UHFFFAOYSA-L
XLogP-7.27
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.06
LogP ≤ 5-7.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze disodium;[methylsulfanyl(phosphonato)methyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trisodium;dihydrogen phosphate;acetate;chloride
CID 159492311
potassium;sodium;dihydrogen phosphate;chloride
CID 161315092
dihydrogen phosphate;tetramethylphosphanium
CID 71359633
trisodium;hydrogen phosphate;methanolate
CID 174908769
calcium;sodium;dihydrogen phosphate;dichloride
CID 174783945
dipotassium;sodium;bis(dihydrogen phosphate);chloride
CID 161050974
disodium;dihydrogen phosphate;acetate
CID 86638819
dipotassium;1-phosphonatoethanol
CID 22352114
sodium dihydroxy(32P)phosphinate
CID 23694678
tetrasodium;dioxido(oxo)phosphanium;1-phosphonatoethanol
CID 173024812
trisodium;acetic acid;hydrogen phosphate;chloride
CID 175955143
trisodium;phosphoric acid;phosphate
CID 172853200

Frequently Asked Questions

What is the IUPAC name of disodium;[methylsulfanyl(phosphonato)methyl]phosphonic acid?
The IUPAC name of disodium;[methylsulfanyl(phosphonato)methyl]phosphonic acid (CID 13305356) is disodium;[methylsulfanyl(phosphonato)methyl]phosphonic acid.
What is the SMILES notation for disodium;[methylsulfanyl(phosphonato)methyl]phosphonic acid?
The canonical SMILES for disodium;[methylsulfanyl(phosphonato)methyl]phosphonic acid is CSC(P(=O)([O-])[O-])P(=O)(O)O.[Na+].[Na+].
What is the InChIKey of disodium;[methylsulfanyl(phosphonato)methyl]phosphonic acid?
The InChIKey is BWWBOWGPAUIVQZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C2H8O6P2S.2Na/c1-11-2(9(3,4)5)10(6,7)8;;/h2H,1H3,(H2,3,4,5)(H2,6,7,8);;/q;2*+1/p-2.
What are the key properties of disodium;[methylsulfanyl(phosphonato)methyl]phosphonic acid?
disodium;[methylsulfanyl(phosphonato)methyl]phosphonic acid has a molecular weight of 266.06 g/mol, XLogP of -7.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[methylsulfanyl(phosphonato)methyl]phosphonic acid is sourced from PubChem (CID 13305356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).