(1R,2S)-2-phosphonato-2,3-dihydro-1H-indene-1-carboxylate

C10H8O5P-3 — CID 7707687

IUPAC(1R,2S)-2-phosphonato-2,3-dihydro-1H-indene-1-carboxylate
SMILESO=C([O-])[C@H]1c2ccccc2C[C@@H]1P(=O)([O-])[O-]
InChIInChI=1S/C10H11O5P/c11-10(12)9-7-4-2-1-3-6(7)5-8(9)16(13,14)15/h1-4,8-9H,5H2,(H,11,12)(H2,13,14,15)/p-3/t8-,9-/m0/s1
InChIKeyKKSDRURVDFGMTQ-IUCAKERBSA-K
MW239.14 g/mol
LogP-1.64
Rot. Bonds2

About (1R,2S)-2-phosphonato-2,3-dihydro-1H-indene-1-carboxylate

(1R,2S)-2-phosphonato-2,3-dihydro-1H-indene-1-carboxylate (PubChem CID 7707687) has the molecular formula C10H8O5P-3 and a molecular weight of 239.14 g/mol. Its IUPAC name is (1R,2S)-2-phosphonato-2,3-dihydro-1H-indene-1-carboxylate.

Molecular Properties

Compound Name(1R,2S)-2-phosphonato-2,3-dihydro-1H-indene-1-carboxylate
PubChem CID7707687
Molecular FormulaC10H8O5P-3
Molecular Weight239.14 g/mol
Exact Mass239.01
IUPAC Name(1R,2S)-2-phosphonato-2,3-dihydro-1H-indene-1-carboxylate
SMILESO=C([O-])[C@H]1c2ccccc2C[C@@H]1P(=O)([O-])[O-]
InChIInChI=1S/C10H11O5P/c11-10(12)9-7-4-2-1-3-6(7)5-8(9)16(13,14)15/h1-4,8-9H,5H2,(H,11,12)(H2,13,14,15)/p-3/t8-,9-/m0/s1
InChIKeyKKSDRURVDFGMTQ-IUCAKERBSA-K
XLogP-1.64
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.14
LogP ≤ 5-1.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-phosphonato-2,3-dihydro-1H-indene-1-carboxylate?
The IUPAC name of (1R,2S)-2-phosphonato-2,3-dihydro-1H-indene-1-carboxylate (CID 7707687) is (1R,2S)-2-phosphonato-2,3-dihydro-1H-indene-1-carboxylate.
What is the SMILES notation for (1R,2S)-2-phosphonato-2,3-dihydro-1H-indene-1-carboxylate?
The canonical SMILES for (1R,2S)-2-phosphonato-2,3-dihydro-1H-indene-1-carboxylate is O=C([O-])[C@H]1c2ccccc2C[C@@H]1P(=O)([O-])[O-].
What is the InChIKey of (1R,2S)-2-phosphonato-2,3-dihydro-1H-indene-1-carboxylate?
The InChIKey is KKSDRURVDFGMTQ-IUCAKERBSA-K. The full InChI is InChI=1S/C10H11O5P/c11-10(12)9-7-4-2-1-3-6(7)5-8(9)16(13,14)15/h1-4,8-9H,5H2,(H,11,12)(H2,13,14,15)/p-3/t8-,9-/m0/s1.
What are the key properties of (1R,2S)-2-phosphonato-2,3-dihydro-1H-indene-1-carboxylate?
(1R,2S)-2-phosphonato-2,3-dihydro-1H-indene-1-carboxylate has a molecular weight of 239.14 g/mol, XLogP of -1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-phosphonato-2,3-dihydro-1H-indene-1-carboxylate is sourced from PubChem (CID 7707687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).