1-diethylphosphoryloxy-3-hydroxy-2-(hydroxymethyl)propane-1-sulfonic acid

C8H19O7PS — CID 174290671

IUPAC1-diethylphosphoryloxy-3-hydroxy-2-(hydroxymethyl)propane-1-sulfonic acid
SMILESCCP(=O)(CC)OC(C(CO)CO)S(=O)(=O)O
InChIInChI=1S/C8H19O7PS/c1-3-16(11,4-2)15-8(17(12,13)14)7(5-9)6-10/h7-10H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyIDJPPWIPRWMJKN-UHFFFAOYSA-N
MW290.27 g/mol
LogP0.14
Rot. Bonds8

About 1-diethylphosphoryloxy-3-hydroxy-2-(hydroxymethyl)propane-1-sulfonic acid

1-diethylphosphoryloxy-3-hydroxy-2-(hydroxymethyl)propane-1-sulfonic acid (PubChem CID 174290671) has the molecular formula C8H19O7PS and a molecular weight of 290.27 g/mol. Its IUPAC name is 1-diethylphosphoryloxy-3-hydroxy-2-(hydroxymethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name1-diethylphosphoryloxy-3-hydroxy-2-(hydroxymethyl)propane-1-sulfonic acid
PubChem CID174290671
Molecular FormulaC8H19O7PS
Molecular Weight290.27 g/mol
Exact Mass290.06
IUPAC Name1-diethylphosphoryloxy-3-hydroxy-2-(hydroxymethyl)propane-1-sulfonic acid
SMILESCCP(=O)(CC)OC(C(CO)CO)S(=O)(=O)O
InChIInChI=1S/C8H19O7PS/c1-3-16(11,4-2)15-8(17(12,13)14)7(5-9)6-10/h7-10H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyIDJPPWIPRWMJKN-UHFFFAOYSA-N
XLogP0.14
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 50.14
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'}

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Related Compounds

2-diethylphosphoryloxypropan-1-ol
CID 137435698
2-ethyl-1-(2-ethyl-1-sulfobutoxy)butane-1-sulfonic acid
CID 87151518
2-[ethyl(propyl)phosphoryl]oxypropan-1-ol
CID 129142575
(4S)-4-methylhexane-3-sulfonic acid
CID 118543691
4-methylhexane-3-sulfonic acid
CID 175310277
butane-1,2-diol;bis(trifluoromethanesulfonic acid)
CID 87128154
2-[chloro(ethyl)phosphoryl]oxybutane
CID 170850887
3-(hydroxymethyl)octan-4-yl dihydrogen phosphate
CID 87707822
2-[ethyl(pent-2-enyl)phosphoryl]oxypropan-1-ol
CID 166668748
[ethoxy(ethyl)phosphoryl]methanol
CID 129384384
(2R)-butane-2-sulfonic acid
CID 46398806
butane-1,2-diol;bis(2-fluoropropane-2-sulfonic acid)
CID 87128346

Frequently Asked Questions

What is the IUPAC name of 1-diethylphosphoryloxy-3-hydroxy-2-(hydroxymethyl)propane-1-sulfonic acid?
The IUPAC name of 1-diethylphosphoryloxy-3-hydroxy-2-(hydroxymethyl)propane-1-sulfonic acid (CID 174290671) is 1-diethylphosphoryloxy-3-hydroxy-2-(hydroxymethyl)propane-1-sulfonic acid.
What is the SMILES notation for 1-diethylphosphoryloxy-3-hydroxy-2-(hydroxymethyl)propane-1-sulfonic acid?
The canonical SMILES for 1-diethylphosphoryloxy-3-hydroxy-2-(hydroxymethyl)propane-1-sulfonic acid is CCP(=O)(CC)OC(C(CO)CO)S(=O)(=O)O.
What is the InChIKey of 1-diethylphosphoryloxy-3-hydroxy-2-(hydroxymethyl)propane-1-sulfonic acid?
The InChIKey is IDJPPWIPRWMJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O7PS/c1-3-16(11,4-2)15-8(17(12,13)14)7(5-9)6-10/h7-10H,3-6H2,1-2H3,(H,12,13,14).
What are the key properties of 1-diethylphosphoryloxy-3-hydroxy-2-(hydroxymethyl)propane-1-sulfonic acid?
1-diethylphosphoryloxy-3-hydroxy-2-(hydroxymethyl)propane-1-sulfonic acid has a molecular weight of 290.27 g/mol, XLogP of 0.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethylphosphoryloxy-3-hydroxy-2-(hydroxymethyl)propane-1-sulfonic acid is sourced from PubChem (CID 174290671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).