3-phosphorosobutane-1,2,3-tricarboxylic acid

C7H9O7P — CID 174406294

IUPAC3-phosphorosobutane-1,2,3-tricarboxylic acid
SMILESCC(P=O)(C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C7H9O7P/c1-7(15-14,6(12)13)3(5(10)11)2-4(8)9/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)
InChIKeyRAIKQTGDYBJDOT-UHFFFAOYSA-N
MW236.12 g/mol
LogP0.30
Rot. Bonds6

About 3-phosphorosobutane-1,2,3-tricarboxylic acid

3-phosphorosobutane-1,2,3-tricarboxylic acid (PubChem CID 174406294) has the molecular formula C7H9O7P and a molecular weight of 236.12 g/mol. Its IUPAC name is 3-phosphorosobutane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name3-phosphorosobutane-1,2,3-tricarboxylic acid
PubChem CID174406294
Molecular FormulaC7H9O7P
Molecular Weight236.12 g/mol
Exact Mass236.01
IUPAC Name3-phosphorosobutane-1,2,3-tricarboxylic acid
SMILESCC(P=O)(C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C7H9O7P/c1-7(15-14,6(12)13)3(5(10)11)2-4(8)9/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)
InChIKeyRAIKQTGDYBJDOT-UHFFFAOYSA-N
XLogP0.30
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
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-methylpropane-1,1,2,3-tetracarboxylic acid
CID 101279085
sodium;hydride;3-hydroxybutane-1,2,3-tricarboxylic acid
CID 175068957
3-hydroxy-2-methyl-2-phosphorosobutanoic acid
CID 151397531
1-chloropropane-1,1,2,3-tetracarboxylic acid
CID 88740081
2-(2-methylpentan-2-yl)butanedioic acid
CID 121418792
3-hydroxypentane-1,2,3-tricarboxylic acid
CID 19799958
2-[2-(diaminomethylideneamino)propan-2-yl]butanedioic acid
CID 118327982
2-(2-methoxy-3-oxobutan-2-yl)butanedioic acid
CID 58012582
butane-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173003473
1-hydroxy-1-phosphonopropane-1,2,3-tricarboxylic acid
CID 18534068
3-tert-butyl-6,6-dimethyl-4-oxoheptanoic acid
CID 158829746
4,4-dimethyl-3-(methylcarbamoyl)pentanoic acid
CID 147876224

Frequently Asked Questions

What is the IUPAC name of 3-phosphorosobutane-1,2,3-tricarboxylic acid?
The IUPAC name of 3-phosphorosobutane-1,2,3-tricarboxylic acid (CID 174406294) is 3-phosphorosobutane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 3-phosphorosobutane-1,2,3-tricarboxylic acid?
The canonical SMILES for 3-phosphorosobutane-1,2,3-tricarboxylic acid is CC(P=O)(C(=O)O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 3-phosphorosobutane-1,2,3-tricarboxylic acid?
The InChIKey is RAIKQTGDYBJDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9O7P/c1-7(15-14,6(12)13)3(5(10)11)2-4(8)9/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13).
What are the key properties of 3-phosphorosobutane-1,2,3-tricarboxylic acid?
3-phosphorosobutane-1,2,3-tricarboxylic acid has a molecular weight of 236.12 g/mol, XLogP of 0.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phosphorosobutane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 174406294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).