1-phosphorosobutane-1,2,4-tricarboxylic acid

C7H9O7P — CID 174387257

IUPAC1-phosphorosobutane-1,2,4-tricarboxylic acid
SMILESO=PC(C(=O)O)C(CCC(=O)O)C(=O)O
InChIInChI=1S/C7H9O7P/c8-4(9)2-1-3(6(10)11)5(15-14)7(12)13/h3,5H,1-2H2,(H,8,9)(H,10,11)(H,12,13)
InChIKeyFWNWYEBDUTYHKK-UHFFFAOYSA-N
MW236.12 g/mol
LogP0.30
Rot. Bonds7

About 1-phosphorosobutane-1,2,4-tricarboxylic acid

1-phosphorosobutane-1,2,4-tricarboxylic acid (PubChem CID 174387257) has the molecular formula C7H9O7P and a molecular weight of 236.12 g/mol. Its IUPAC name is 1-phosphorosobutane-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name1-phosphorosobutane-1,2,4-tricarboxylic acid
PubChem CID174387257
Molecular FormulaC7H9O7P
Molecular Weight236.12 g/mol
Exact Mass236.01
IUPAC Name1-phosphorosobutane-1,2,4-tricarboxylic acid
SMILESO=PC(C(=O)O)C(CCC(=O)O)C(=O)O
InChIInChI=1S/C7H9O7P/c8-4(9)2-1-3(6(10)11)5(15-14)7(12)13/h3,5H,1-2H2,(H,8,9)(H,10,11)(H,12,13)
InChIKeyFWNWYEBDUTYHKK-UHFFFAOYSA-N
XLogP0.30
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.12
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-phosphanylbutane-1,2,4-tricarboxylic acid
CID 15549084
4,7,10-trihydroxytridecanedioic acid
CID 174508120
octane-1,3,6,8-tetracarboxylic acid
CID 89155877
hexadecane-1,6,7,16-tetracarboxylic acid
CID 90941074
(4S)-4-tert-butylsulfanylcarbonyl-5-methylhexanoic acid
CID 132521497
2-[dichloro(1,3-dicarboxypropyl)stannyl]pentanedioic acid
CID 71388022
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
3,4-bis(carboxymethyl)heptanedioic acid
CID 139673912
2-aminopentanedioic acid
CID 611
[(1S)-1,3-dicarboxypropyl]azanium
CID 5147171
(2S)-2-sulfanylpentanedioic acid
CID 87305291
(3,5-dicarboxy-1-phenylpentan-2-yl)-hydroxy-oxophosphanium
CID 70151667

Frequently Asked Questions

What is the IUPAC name of 1-phosphorosobutane-1,2,4-tricarboxylic acid?
The IUPAC name of 1-phosphorosobutane-1,2,4-tricarboxylic acid (CID 174387257) is 1-phosphorosobutane-1,2,4-tricarboxylic acid.
What is the SMILES notation for 1-phosphorosobutane-1,2,4-tricarboxylic acid?
The canonical SMILES for 1-phosphorosobutane-1,2,4-tricarboxylic acid is O=PC(C(=O)O)C(CCC(=O)O)C(=O)O.
What is the InChIKey of 1-phosphorosobutane-1,2,4-tricarboxylic acid?
The InChIKey is FWNWYEBDUTYHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9O7P/c8-4(9)2-1-3(6(10)11)5(15-14)7(12)13/h3,5H,1-2H2,(H,8,9)(H,10,11)(H,12,13).
What are the key properties of 1-phosphorosobutane-1,2,4-tricarboxylic acid?
1-phosphorosobutane-1,2,4-tricarboxylic acid has a molecular weight of 236.12 g/mol, XLogP of 0.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phosphorosobutane-1,2,4-tricarboxylic acid is sourced from PubChem (CID 174387257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).