(3-chloro-2-hydroxypropyl)phosphonic acid

C3H8ClO4P — CID 5047467

IUPAC(3-chloro-2-hydroxypropyl)phosphonic acid
SMILESO=P(O)(O)CC(O)CCl
InChIInChI=1S/C3H8ClO4P/c4-1-3(5)2-9(6,7)8/h3,5H,1-2H2,(H2,6,7,8)
InChIKeyMTHUXSANBRAURH-UHFFFAOYSA-N
MW174.52 g/mol
LogP-0.24
Rot. Bonds3

About (3-chloro-2-hydroxypropyl)phosphonic acid

(3-chloro-2-hydroxypropyl)phosphonic acid (PubChem CID 5047467) has the molecular formula C3H8ClO4P and a molecular weight of 174.52 g/mol. Its IUPAC name is (3-chloro-2-hydroxypropyl)phosphonic acid.

Molecular Properties

Compound Name(3-chloro-2-hydroxypropyl)phosphonic acid
PubChem CID5047467
Molecular FormulaC3H8ClO4P
Molecular Weight174.52 g/mol
Exact Mass173.98
IUPAC Name(3-chloro-2-hydroxypropyl)phosphonic acid
SMILESO=P(O)(O)CC(O)CCl
InChIInChI=1S/C3H8ClO4P/c4-1-3(5)2-9(6,7)8/h3,5H,1-2H2,(H2,6,7,8)
InChIKeyMTHUXSANBRAURH-UHFFFAOYSA-N
XLogP-0.24
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.52
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 (3-chloro-2-hydroxypropyl)phosphonic acid?
The IUPAC name of (3-chloro-2-hydroxypropyl)phosphonic acid (CID 5047467) is (3-chloro-2-hydroxypropyl)phosphonic acid.
What is the SMILES notation for (3-chloro-2-hydroxypropyl)phosphonic acid?
The canonical SMILES for (3-chloro-2-hydroxypropyl)phosphonic acid is O=P(O)(O)CC(O)CCl.
What is the InChIKey of (3-chloro-2-hydroxypropyl)phosphonic acid?
The InChIKey is MTHUXSANBRAURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8ClO4P/c4-1-3(5)2-9(6,7)8/h3,5H,1-2H2,(H2,6,7,8).
What are the key properties of (3-chloro-2-hydroxypropyl)phosphonic acid?
(3-chloro-2-hydroxypropyl)phosphonic acid has a molecular weight of 174.52 g/mol, XLogP of -0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-hydroxypropyl)phosphonic acid is sourced from PubChem (CID 5047467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).