[(1S)-1-chloro-1-phenylethyl]phosphonic acid

C8H10ClO3P — CID 129361633

IUPAC[(1S)-1-chloro-1-phenylethyl]phosphonic acid
SMILESC[C@](Cl)(c1ccccc1)P(=O)(O)O
InChIInChI=1S/C8H10ClO3P/c1-8(9,13(10,11)12)7-5-3-2-4-6-7/h2-6H,1H3,(H2,10,11,12)/t8-/m1/s1
InChIKeyFIDRMXZKSYDDJO-MRVPVSSYSA-N
MW220.59 g/mol
LogP2.28
Rot. Bonds2

About [(1S)-1-chloro-1-phenylethyl]phosphonic acid

[(1S)-1-chloro-1-phenylethyl]phosphonic acid (PubChem CID 129361633) has the molecular formula C8H10ClO3P and a molecular weight of 220.59 g/mol. Its IUPAC name is [(1S)-1-chloro-1-phenylethyl]phosphonic acid.

Molecular Properties

Compound Name[(1S)-1-chloro-1-phenylethyl]phosphonic acid
PubChem CID129361633
Molecular FormulaC8H10ClO3P
Molecular Weight220.59 g/mol
Exact Mass220.01
IUPAC Name[(1S)-1-chloro-1-phenylethyl]phosphonic acid
SMILESC[C@](Cl)(c1ccccc1)P(=O)(O)O
InChIInChI=1S/C8H10ClO3P/c1-8(9,13(10,11)12)7-5-3-2-4-6-7/h2-6H,1H3,(H2,10,11,12)/t8-/m1/s1
InChIKeyFIDRMXZKSYDDJO-MRVPVSSYSA-N
XLogP2.28
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.59
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-chloro-1-phenylethyl]phosphonic acid?
The IUPAC name of [(1S)-1-chloro-1-phenylethyl]phosphonic acid (CID 129361633) is [(1S)-1-chloro-1-phenylethyl]phosphonic acid.
What is the SMILES notation for [(1S)-1-chloro-1-phenylethyl]phosphonic acid?
The canonical SMILES for [(1S)-1-chloro-1-phenylethyl]phosphonic acid is C[C@](Cl)(c1ccccc1)P(=O)(O)O.
What is the InChIKey of [(1S)-1-chloro-1-phenylethyl]phosphonic acid?
The InChIKey is FIDRMXZKSYDDJO-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H10ClO3P/c1-8(9,13(10,11)12)7-5-3-2-4-6-7/h2-6H,1H3,(H2,10,11,12)/t8-/m1/s1.
What are the key properties of [(1S)-1-chloro-1-phenylethyl]phosphonic acid?
[(1S)-1-chloro-1-phenylethyl]phosphonic acid has a molecular weight of 220.59 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-chloro-1-phenylethyl]phosphonic acid is sourced from PubChem (CID 129361633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).