3-[2-ethyl-4-[hydroxy(phosphonooxy)phosphoryl]pentanoyl]oxypropane-1-sulfonic acid

C10H22O11P2S — CID 164800900

IUPAC3-[2-ethyl-4-[hydroxy(phosphonooxy)phosphoryl]pentanoyl]oxypropane-1-sulfonic acid
SMILESCCC(CC(C)P(=O)(O)OP(=O)(O)O)C(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C10H22O11P2S/c1-3-9(10(11)20-5-4-6-24(17,18)19)7-8(2)22(12,13)21-23(14,15)16/h8-9H,3-7H2,1-2H3,(H,12,13)(H2,14,15,16)(H,17,18,19)
InChIKeyJDSNOHJTIHTWMD-UHFFFAOYSA-N
MW412.29 g/mol
LogP0.91
Rot. Bonds11

About 3-[2-ethyl-4-[hydroxy(phosphonooxy)phosphoryl]pentanoyl]oxypropane-1-sulfonic acid

3-[2-ethyl-4-[hydroxy(phosphonooxy)phosphoryl]pentanoyl]oxypropane-1-sulfonic acid (PubChem CID 164800900) has the molecular formula C10H22O11P2S and a molecular weight of 412.29 g/mol. Its IUPAC name is 3-[2-ethyl-4-[hydroxy(phosphonooxy)phosphoryl]pentanoyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-ethyl-4-[hydroxy(phosphonooxy)phosphoryl]pentanoyl]oxypropane-1-sulfonic acid
PubChem CID164800900
Molecular FormulaC10H22O11P2S
Molecular Weight412.29 g/mol
Exact Mass412.04
IUPAC Name3-[2-ethyl-4-[hydroxy(phosphonooxy)phosphoryl]pentanoyl]oxypropane-1-sulfonic acid
SMILESCCC(CC(C)P(=O)(O)OP(=O)(O)O)C(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C10H22O11P2S/c1-3-9(10(11)20-5-4-6-24(17,18)19)7-8(2)22(12,13)21-23(14,15)16/h8-9H,3-7H2,1-2H3,(H,12,13)(H2,14,15,16)(H,17,18,19)
InChIKeyJDSNOHJTIHTWMD-UHFFFAOYSA-N
XLogP0.91
TPSA184.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethyl-3-methylbutanoyl)oxypropane-1-sulfonic acid
CID 170212209
3-(2,3,3-trimethylbutanoyloxy)propane-1-sulfonic acid
CID 89331027
3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid
CID 57246058
3-[2-methyl-4,6,8,10,12,14,16,18,20-nonakis(3-sulfonatopropoxycarbonyl)docosanoyl]oxypropane-1-sulfonate
CID 170528981
pentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate
CID 166057614
dibutyl 2-ethyl-4-methylpentanedioate
CID 146956959
4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-1-sulfonic acid
CID 122611431
4-butan-2-yloxybutane-1-sulfonic acid
CID 90852132
4-hexoxy-2-hexoxycarbonyl-4-oxobutane-1-sulfonic acid
CID 89346031
2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-phosphonooxyethyl 2-methylbutanoate
CID 159324513
3-amino-4-butoxy-4-oxobutane-1-sulfonic acid
CID 6426990
sodium 4-butoxycarbonyl-2-ethylhexanoate
CID 59938990

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-4-[hydroxy(phosphonooxy)phosphoryl]pentanoyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3-[2-ethyl-4-[hydroxy(phosphonooxy)phosphoryl]pentanoyl]oxypropane-1-sulfonic acid (CID 164800900) is 3-[2-ethyl-4-[hydroxy(phosphonooxy)phosphoryl]pentanoyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3-[2-ethyl-4-[hydroxy(phosphonooxy)phosphoryl]pentanoyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3-[2-ethyl-4-[hydroxy(phosphonooxy)phosphoryl]pentanoyl]oxypropane-1-sulfonic acid is CCC(CC(C)P(=O)(O)OP(=O)(O)O)C(=O)OCCCS(=O)(=O)O.
What is the InChIKey of 3-[2-ethyl-4-[hydroxy(phosphonooxy)phosphoryl]pentanoyl]oxypropane-1-sulfonic acid?
The InChIKey is JDSNOHJTIHTWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O11P2S/c1-3-9(10(11)20-5-4-6-24(17,18)19)7-8(2)22(12,13)21-23(14,15)16/h8-9H,3-7H2,1-2H3,(H,12,13)(H2,14,15,16)(H,17,18,19).
What are the key properties of 3-[2-ethyl-4-[hydroxy(phosphonooxy)phosphoryl]pentanoyl]oxypropane-1-sulfonic acid?
3-[2-ethyl-4-[hydroxy(phosphonooxy)phosphoryl]pentanoyl]oxypropane-1-sulfonic acid has a molecular weight of 412.29 g/mol, XLogP of 0.91, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-4-[hydroxy(phosphonooxy)phosphoryl]pentanoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 164800900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).