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

C6H14Cl2O5 — CID 159024187

IUPAC3-chloropropane-1,2-diol;1-chloropropane-1,2,3-triol
SMILESOCC(O)C(O)Cl.OCC(O)CCl
InChIInChI=1S/C3H7ClO3.C3H7ClO2/c4-3(7)2(6)1-5;4-1-3(6)2-5/h2-3,5-7H,1H2;3,5-6H,1-2H2
InChIKeyJUBVRPFFOFYGLD-UHFFFAOYSA-N
MW237.08 g/mol
LogP-1.52
Rot. Bonds4

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

3-chloropropane-1,2-diol;1-chloropropane-1,2,3-triol (PubChem CID 159024187) has the molecular formula C6H14Cl2O5 and a molecular weight of 237.08 g/mol. Its IUPAC name is 3-chloropropane-1,2-diol;1-chloropropane-1,2,3-triol.

Molecular Properties

Compound Name3-chloropropane-1,2-diol;1-chloropropane-1,2,3-triol
PubChem CID159024187
Molecular FormulaC6H14Cl2O5
Molecular Weight237.08 g/mol
Exact Mass236.02
IUPAC Name3-chloropropane-1,2-diol;1-chloropropane-1,2,3-triol
SMILESOCC(O)C(O)Cl.OCC(O)CCl
InChIInChI=1S/C3H7ClO3.C3H7ClO2/c4-3(7)2(6)1-5;4-1-3(6)2-5/h2-3,5-7H,1H2;3,5-6H,1-2H2
InChIKeyJUBVRPFFOFYGLD-UHFFFAOYSA-N
XLogP-1.52
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.08
LogP ≤ 5-1.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-chloropropane-1,2,3-triol;hydrate
CID 141440850
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CID 88681184
(2S,3R)-butane-1,2,3,4-tetrol;propane-1,2,3-triol
CID 87640100
3-chloropropane-1,2-diol;bis(2-methylprop-2-enoic acid)
CID 71431738
2-chloroethanol;propane-1,2,3-triol
CID 159289290
(2S,3S,4R,5R)-1-chlorohexane-1,2,3,4,5,6-hexol
CID 118497193
2,3-dihydroxypropyl-λ2-stannane
CID 174786480
(3R)-4-chlorobutane-1,3-diol
CID 7021080
(2R,3R,5R)-hexane-1,2,3,5,6-pentol
CID 6451627
1-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]propane-1,2,3-triol
CID 168637818
propane-1,2,3-triol;tetrahydrochloride
CID 163704230
gold;propane-1,2,3-triol
CID 87239797

Frequently Asked Questions

What is the IUPAC name of 3-chloropropane-1,2-diol;1-chloropropane-1,2,3-triol?
The IUPAC name of 3-chloropropane-1,2-diol;1-chloropropane-1,2,3-triol (CID 159024187) is 3-chloropropane-1,2-diol;1-chloropropane-1,2,3-triol.
What is the SMILES notation for 3-chloropropane-1,2-diol;1-chloropropane-1,2,3-triol?
The canonical SMILES for 3-chloropropane-1,2-diol;1-chloropropane-1,2,3-triol is OCC(O)C(O)Cl.OCC(O)CCl.
What is the InChIKey of 3-chloropropane-1,2-diol;1-chloropropane-1,2,3-triol?
The InChIKey is JUBVRPFFOFYGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7ClO3.C3H7ClO2/c4-3(7)2(6)1-5;4-1-3(6)2-5/h2-3,5-7H,1H2;3,5-6H,1-2H2.
What are the key properties of 3-chloropropane-1,2-diol;1-chloropropane-1,2,3-triol?
3-chloropropane-1,2-diol;1-chloropropane-1,2,3-triol has a molecular weight of 237.08 g/mol, XLogP of -1.52, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropane-1,2-diol;1-chloropropane-1,2,3-triol is sourced from PubChem (CID 159024187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).