[hydroxy(sulfooxy)phosphoryl]oxymethanethioic S-acid

CH3O8PS2 — CID 138756853

IUPAC[hydroxy(sulfooxy)phosphoryl]oxymethanethioic S-acid
SMILESO=C(S)OP(=O)(O)OS(=O)(=O)O
InChIInChI=1S/CH3O8PS2/c2-1(11)8-10(3,4)9-12(5,6)7/h(H,2,11)(H,3,4)(H,5,6,7)
InChIKeyARMMJNZAPQWBAX-UHFFFAOYSA-N
MW238.13 g/mol
LogP-0.03
Rot. Bonds3

About [hydroxy(sulfooxy)phosphoryl]oxymethanethioic S-acid

[hydroxy(sulfooxy)phosphoryl]oxymethanethioic S-acid (PubChem CID 138756853) has the molecular formula CH3O8PS2 and a molecular weight of 238.13 g/mol. Its IUPAC name is [hydroxy(sulfooxy)phosphoryl]oxymethanethioic S-acid.

Molecular Properties

Compound Name[hydroxy(sulfooxy)phosphoryl]oxymethanethioic S-acid
PubChem CID138756853
Molecular FormulaCH3O8PS2
Molecular Weight238.13 g/mol
Exact Mass237.90
IUPAC Name[hydroxy(sulfooxy)phosphoryl]oxymethanethioic S-acid
SMILESO=C(S)OP(=O)(O)OS(=O)(=O)O
InChIInChI=1S/CH3O8PS2/c2-1(11)8-10(3,4)9-12(5,6)7/h(H,2,11)(H,3,4)(H,5,6,7)
InChIKeyARMMJNZAPQWBAX-UHFFFAOYSA-N
XLogP-0.03
TPSA127.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.13
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[hydroxy(sulfooxy)phosphoryl] methanesulfonate
CID 150540601
nitro sulfo hydrogen phosphate
CID 154295491
bis(sulfo dihydrogen phosphate);sulfuric acid
CID 173418337
diaminophosphoryl hydrogen sulfate
CID 174774826
azane;sulfo dihydrogen phosphate
CID 173203542
azane;sulfo dihydrogen phosphate;zinc
CID 175237614
[hydroxy(sulfooxy)phosphoryl]phosphonic acid
CID 150163051
calcium;trisodium;hydride;sulfo dihydrogen phosphate
CID 173350436
dihydroxyphosphinothioyl hydrogen sulfate
CID 174609403
phosphoric acid;sulfo hydrogen carbonate
CID 158348290
azane;phosphoric acid;sulfuric acid;urea
CID 173445990
azane;phosphoric acid;sulfooxy hydrogen sulfate
CID 175303783

Frequently Asked Questions

What is the IUPAC name of [hydroxy(sulfooxy)phosphoryl]oxymethanethioic S-acid?
The IUPAC name of [hydroxy(sulfooxy)phosphoryl]oxymethanethioic S-acid (CID 138756853) is [hydroxy(sulfooxy)phosphoryl]oxymethanethioic S-acid.
What is the SMILES notation for [hydroxy(sulfooxy)phosphoryl]oxymethanethioic S-acid?
The canonical SMILES for [hydroxy(sulfooxy)phosphoryl]oxymethanethioic S-acid is O=C(S)OP(=O)(O)OS(=O)(=O)O.
What is the InChIKey of [hydroxy(sulfooxy)phosphoryl]oxymethanethioic S-acid?
The InChIKey is ARMMJNZAPQWBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/CH3O8PS2/c2-1(11)8-10(3,4)9-12(5,6)7/h(H,2,11)(H,3,4)(H,5,6,7).
What are the key properties of [hydroxy(sulfooxy)phosphoryl]oxymethanethioic S-acid?
[hydroxy(sulfooxy)phosphoryl]oxymethanethioic S-acid has a molecular weight of 238.13 g/mol, XLogP of -0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(sulfooxy)phosphoryl]oxymethanethioic S-acid is sourced from PubChem (CID 138756853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).