(3-chloro-2-hydroxypropyl)-(2-hydroxycyclohexyl)phosphinic acid

C9H18ClO4P — CID 4198542

IUPAC(3-chloro-2-hydroxypropyl)-(2-hydroxycyclohexyl)phosphinic acid
SMILESO=P(O)(CC(O)CCl)C1CCCCC1O
InChIInChI=1S/C9H18ClO4P/c10-5-7(11)6-15(13,14)9-4-2-1-3-8(9)12/h7-9,11-12H,1-6H2,(H,13,14)
InChIKeyJYSMDURRAWQQNQ-UHFFFAOYSA-N
MW256.67 g/mol
LogP1.16
Rot. Bonds4

About (3-chloro-2-hydroxypropyl)-(2-hydroxycyclohexyl)phosphinic acid

(3-chloro-2-hydroxypropyl)-(2-hydroxycyclohexyl)phosphinic acid (PubChem CID 4198542) has the molecular formula C9H18ClO4P and a molecular weight of 256.67 g/mol. Its IUPAC name is (3-chloro-2-hydroxypropyl)-(2-hydroxycyclohexyl)phosphinic acid.

Molecular Properties

Compound Name(3-chloro-2-hydroxypropyl)-(2-hydroxycyclohexyl)phosphinic acid
PubChem CID4198542
Molecular FormulaC9H18ClO4P
Molecular Weight256.67 g/mol
Exact Mass256.06
IUPAC Name(3-chloro-2-hydroxypropyl)-(2-hydroxycyclohexyl)phosphinic acid
SMILESO=P(O)(CC(O)CCl)C1CCCCC1O
InChIInChI=1S/C9H18ClO4P/c10-5-7(11)6-15(13,14)9-4-2-1-3-8(9)12/h7-9,11-12H,1-6H2,(H,13,14)
InChIKeyJYSMDURRAWQQNQ-UHFFFAOYSA-N
XLogP1.16
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.67
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-(2-hydroxycyclohexyl)phosphinic acid?
The IUPAC name of (3-chloro-2-hydroxypropyl)-(2-hydroxycyclohexyl)phosphinic acid (CID 4198542) is (3-chloro-2-hydroxypropyl)-(2-hydroxycyclohexyl)phosphinic acid.
What is the SMILES notation for (3-chloro-2-hydroxypropyl)-(2-hydroxycyclohexyl)phosphinic acid?
The canonical SMILES for (3-chloro-2-hydroxypropyl)-(2-hydroxycyclohexyl)phosphinic acid is O=P(O)(CC(O)CCl)C1CCCCC1O.
What is the InChIKey of (3-chloro-2-hydroxypropyl)-(2-hydroxycyclohexyl)phosphinic acid?
The InChIKey is JYSMDURRAWQQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClO4P/c10-5-7(11)6-15(13,14)9-4-2-1-3-8(9)12/h7-9,11-12H,1-6H2,(H,13,14).
What are the key properties of (3-chloro-2-hydroxypropyl)-(2-hydroxycyclohexyl)phosphinic acid?
(3-chloro-2-hydroxypropyl)-(2-hydroxycyclohexyl)phosphinic acid has a molecular weight of 256.67 g/mol, XLogP of 1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-hydroxypropyl)-(2-hydroxycyclohexyl)phosphinic acid is sourced from PubChem (CID 4198542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).