1-[ethoxy(1-sulfopropoxy)phosphinothioyl]oxypropane-1-sulfonic acid

C8H19O9PS3 — CID 90912396

IUPAC1-[ethoxy(1-sulfopropoxy)phosphinothioyl]oxypropane-1-sulfonic acid
SMILESCCOP(=S)(OC(CC)S(=O)(=O)O)OC(CC)S(=O)(=O)O
InChIInChI=1S/C8H19O9PS3/c1-4-7(20(9,10)11)16-18(19,15-6-3)17-8(5-2)21(12,13)14/h7-8H,4-6H2,1-3H3,(H,9,10,11)(H,12,13,14)
InChIKeyRWQLTUWAKIAXTC-UHFFFAOYSA-N
MW386.41 g/mol
LogP1.53
Rot. Bonds10

About 1-[ethoxy(1-sulfopropoxy)phosphinothioyl]oxypropane-1-sulfonic acid

1-[ethoxy(1-sulfopropoxy)phosphinothioyl]oxypropane-1-sulfonic acid (PubChem CID 90912396) has the molecular formula C8H19O9PS3 and a molecular weight of 386.41 g/mol. Its IUPAC name is 1-[ethoxy(1-sulfopropoxy)phosphinothioyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1-[ethoxy(1-sulfopropoxy)phosphinothioyl]oxypropane-1-sulfonic acid
PubChem CID90912396
Molecular FormulaC8H19O9PS3
Molecular Weight386.41 g/mol
Exact Mass385.99
IUPAC Name1-[ethoxy(1-sulfopropoxy)phosphinothioyl]oxypropane-1-sulfonic acid
SMILESCCOP(=S)(OC(CC)S(=O)(=O)O)OC(CC)S(=O)(=O)O
InChIInChI=1S/C8H19O9PS3/c1-4-7(20(9,10)11)16-18(19,15-6-3)17-8(5-2)21(12,13)14/h7-8H,4-6H2,1-3H3,(H,9,10,11)(H,12,13,14)
InChIKeyRWQLTUWAKIAXTC-UHFFFAOYSA-N
XLogP1.53
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

1-sulfooxypropane-1-sulfonic acid
CID 87984449
diethoxyphosphinothioyloxy-diethoxy-sulfanylidene-λ5-phosphane;propane-1,3-diol
CID 87872569
(4S)-4-methylhexane-3-sulfonic acid
CID 118543691
4-methylhexane-3-sulfonic acid
CID 175310277
1-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid
CID 154290146
3-methyl-1-(3-methyl-1-sulfopentoxy)pentane-1-sulfonic acid
CID 87151605
ethoxy-hydroxy-oxo-sulfanylidene-λ6-sulfane
CID 20526997
[chlorooxy(ethoxy)phosphinothioyl] hypochlorite
CID 20976777
diethoxyphosphinothioyloxy-diethoxy-sulfanylidene-λ5-phosphane;methoxymethane
CID 87974989
butan-2-ol;sulfurothioic O-acid
CID 175241517
2-ethyl-1-(2-ethyl-1-sulfobutoxy)butane-1-sulfonic acid
CID 87151518
CID 87964980
CID 87964980

Frequently Asked Questions

What is the IUPAC name of 1-[ethoxy(1-sulfopropoxy)phosphinothioyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1-[ethoxy(1-sulfopropoxy)phosphinothioyl]oxypropane-1-sulfonic acid (CID 90912396) is 1-[ethoxy(1-sulfopropoxy)phosphinothioyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1-[ethoxy(1-sulfopropoxy)phosphinothioyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1-[ethoxy(1-sulfopropoxy)phosphinothioyl]oxypropane-1-sulfonic acid is CCOP(=S)(OC(CC)S(=O)(=O)O)OC(CC)S(=O)(=O)O.
What is the InChIKey of 1-[ethoxy(1-sulfopropoxy)phosphinothioyl]oxypropane-1-sulfonic acid?
The InChIKey is RWQLTUWAKIAXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O9PS3/c1-4-7(20(9,10)11)16-18(19,15-6-3)17-8(5-2)21(12,13)14/h7-8H,4-6H2,1-3H3,(H,9,10,11)(H,12,13,14).
What are the key properties of 1-[ethoxy(1-sulfopropoxy)phosphinothioyl]oxypropane-1-sulfonic acid?
1-[ethoxy(1-sulfopropoxy)phosphinothioyl]oxypropane-1-sulfonic acid has a molecular weight of 386.41 g/mol, XLogP of 1.53, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy(1-sulfopropoxy)phosphinothioyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 90912396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).