1-chloropropane-1,2,3-triol;hydrate

C3H9ClO4 — CID 141440850

IUPAC1-chloropropane-1,2,3-triol;hydrate
SMILESO.OCC(O)C(O)Cl
InChIInChI=1S/C3H7ClO3.H2O/c4-3(7)2(6)1-5;/h2-3,5-7H,1H2;1H2
InChIKeyBZVUNCYCFSLKSN-UHFFFAOYSA-N
MW144.55 g/mol
LogP-1.93
Rot. Bonds2

About 1-chloropropane-1,2,3-triol;hydrate

1-chloropropane-1,2,3-triol;hydrate (PubChem CID 141440850) has the molecular formula C3H9ClO4 and a molecular weight of 144.55 g/mol. Its IUPAC name is 1-chloropropane-1,2,3-triol;hydrate.

Molecular Properties

Compound Name1-chloropropane-1,2,3-triol;hydrate
PubChem CID141440850
Molecular FormulaC3H9ClO4
Molecular Weight144.55 g/mol
Exact Mass144.02
IUPAC Name1-chloropropane-1,2,3-triol;hydrate
SMILESO.OCC(O)C(O)Cl
InChIInChI=1S/C3H7ClO3.H2O/c4-3(7)2(6)1-5;/h2-3,5-7H,1H2;1H2
InChIKeyBZVUNCYCFSLKSN-UHFFFAOYSA-N
XLogP-1.93
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.55
LogP ≤ 5-1.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloropropane-1,2-diol;1-chloropropane-1,2,3-triol
CID 159024187
(2S,3S,4R,5R)-1-chlorohexane-1,2,3,4,5,6-hexol
CID 118497193
alumane;(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;hydrate
CID 173000212
CID 175818048
CID 175818048
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2S,4S)-pentane-1,2,3,4,5-pentol
CID 139064085
(2R,3R)-4-aminobutane-1,2,3-triol
CID 25150845
calcium;hexane-1,2,3,4,5,6-hexol;dichloride;dihydrate
CID 175024870
(2S,3R,4S,5R)-3,4,5-trichlorohexane-1,2-diol
CID 139115848
(1-chloro-1,3-dihydroxypropan-2-yl)-trimethylazanium
CID 87981848

Frequently Asked Questions

What is the IUPAC name of 1-chloropropane-1,2,3-triol;hydrate?
The IUPAC name of 1-chloropropane-1,2,3-triol;hydrate (CID 141440850) is 1-chloropropane-1,2,3-triol;hydrate.
What is the SMILES notation for 1-chloropropane-1,2,3-triol;hydrate?
The canonical SMILES for 1-chloropropane-1,2,3-triol;hydrate is O.OCC(O)C(O)Cl.
What is the InChIKey of 1-chloropropane-1,2,3-triol;hydrate?
The InChIKey is BZVUNCYCFSLKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7ClO3.H2O/c4-3(7)2(6)1-5;/h2-3,5-7H,1H2;1H2.
What are the key properties of 1-chloropropane-1,2,3-triol;hydrate?
1-chloropropane-1,2,3-triol;hydrate has a molecular weight of 144.55 g/mol, XLogP of -1.93, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropane-1,2,3-triol;hydrate is sourced from PubChem (CID 141440850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).