2-[hydroxy(sulfanyloxy)phosphoryl]acetic acid

C2H5O5PS — CID 87059466

IUPAC2-[hydroxy(sulfanyloxy)phosphoryl]acetic acid
SMILESO=C(O)CP(=O)(O)OS
InChIInChI=1S/C2H5O5PS/c3-2(4)1-8(5,6)7-9/h9H,1H2,(H,3,4)(H,5,6)
InChIKeyPDTPQGSGSLICPE-UHFFFAOYSA-N
MW172.10 g/mol
LogP0.12
Rot. Bonds3

About 2-[hydroxy(sulfanyloxy)phosphoryl]acetic acid

2-[hydroxy(sulfanyloxy)phosphoryl]acetic acid (PubChem CID 87059466) has the molecular formula C2H5O5PS and a molecular weight of 172.10 g/mol. Its IUPAC name is 2-[hydroxy(sulfanyloxy)phosphoryl]acetic acid.

Molecular Properties

Compound Name2-[hydroxy(sulfanyloxy)phosphoryl]acetic acid
PubChem CID87059466
Molecular FormulaC2H5O5PS
Molecular Weight172.10 g/mol
Exact Mass171.96
IUPAC Name2-[hydroxy(sulfanyloxy)phosphoryl]acetic acid
SMILESO=C(O)CP(=O)(O)OS
InChIInChI=1S/C2H5O5PS/c3-2(4)1-8(5,6)7-9/h9H,1H2,(H,3,4)(H,5,6)
InChIKeyPDTPQGSGSLICPE-UHFFFAOYSA-N
XLogP0.12
TPSA83.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.10
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1S,2R,3R,4S,5S,6R)-2-[carboxymethyl(hydroxy)phosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid
CID 10971925
2-[[2-[carboxymethyl(hydroxy)phosphoryl]oxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid
CID 159109460
2-phosphonoacetic acid;zirconium
CID 87438381
2-amino-7-[hydroxy(sulfanyloxy)phosphoryl]heptanoic acid
CID 87771343
N,N-dimethylmethanamine;2-phosphonoacetic acid
CID 174478307
2-difluorophosphorylacetic acid
CID 87531772
2-dihydroxyphosphinothioylacetic acid;2-phosphonoacetic acid
CID 157277626
2-phosphonoacetic acid;prop-2-enoic acid
CID 175306735
2-[hydroxy-[(1S,2R,4S,5S)-2,3,4-tributoxy-5,6-bis[[carboxymethyl(hydroxy)phosphoryl]oxy]cyclohexyl]oxyphosphoryl]acetic acid
CID 87475014
2-hydroxyacetic acid;phosphoric acid
CID 23322415
azane;2-[carboxymethoxy(carboxymethyl)phosphoryl]oxyacetic acid
CID 174733310
3,3-bis(dimethylphosphoryl)propanoic acid
CID 155820609

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(sulfanyloxy)phosphoryl]acetic acid?
The IUPAC name of 2-[hydroxy(sulfanyloxy)phosphoryl]acetic acid (CID 87059466) is 2-[hydroxy(sulfanyloxy)phosphoryl]acetic acid.
What is the SMILES notation for 2-[hydroxy(sulfanyloxy)phosphoryl]acetic acid?
The canonical SMILES for 2-[hydroxy(sulfanyloxy)phosphoryl]acetic acid is O=C(O)CP(=O)(O)OS.
What is the InChIKey of 2-[hydroxy(sulfanyloxy)phosphoryl]acetic acid?
The InChIKey is PDTPQGSGSLICPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5O5PS/c3-2(4)1-8(5,6)7-9/h9H,1H2,(H,3,4)(H,5,6).
What are the key properties of 2-[hydroxy(sulfanyloxy)phosphoryl]acetic acid?
2-[hydroxy(sulfanyloxy)phosphoryl]acetic acid has a molecular weight of 172.10 g/mol, XLogP of 0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(sulfanyloxy)phosphoryl]acetic acid is sourced from PubChem (CID 87059466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).