1,6-dichloro-3,4-bis(2-chloroethyl)hexane-3,4-diol;phosphono dihydrogen phosphate

C10H22Cl4O9P2 — CID 88760265

IUPAC1,6-dichloro-3,4-bis(2-chloroethyl)hexane-3,4-diol;phosphono dihydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)O.OC(CCCl)(CCCl)C(O)(CCCl)CCCl
InChIInChI=1S/C10H18Cl4O2.H4O7P2/c11-5-1-9(15,2-6-12)10(16,3-7-13)4-8-14;1-8(2,3)7-9(4,5)6/h15-16H,1-8H2;(H2,1,2,3)(H2,4,5,6)
InChIKeyOKHDFWGXQKQKHY-UHFFFAOYSA-N
MW490.04 g/mol
LogP2.15
Rot. Bonds11

About 1,6-dichloro-3,4-bis(2-chloroethyl)hexane-3,4-diol;phosphono dihydrogen phosphate

1,6-dichloro-3,4-bis(2-chloroethyl)hexane-3,4-diol;phosphono dihydrogen phosphate (PubChem CID 88760265) has the molecular formula C10H22Cl4O9P2 and a molecular weight of 490.04 g/mol. Its IUPAC name is 1,6-dichloro-3,4-bis(2-chloroethyl)hexane-3,4-diol;phosphono dihydrogen phosphate.

Molecular Properties

Compound Name1,6-dichloro-3,4-bis(2-chloroethyl)hexane-3,4-diol;phosphono dihydrogen phosphate
PubChem CID88760265
Molecular FormulaC10H22Cl4O9P2
Molecular Weight490.04 g/mol
Exact Mass487.95
IUPAC Name1,6-dichloro-3,4-bis(2-chloroethyl)hexane-3,4-diol;phosphono dihydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)O.OC(CCCl)(CCCl)C(O)(CCCl)CCCl
InChIInChI=1S/C10H18Cl4O2.H4O7P2/c11-5-1-9(15,2-6-12)10(16,3-7-13)4-8-14;1-8(2,3)7-9(4,5)6/h15-16H,1-8H2;(H2,1,2,3)(H2,4,5,6)
InChIKeyOKHDFWGXQKQKHY-UHFFFAOYSA-N
XLogP2.15
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.04
LogP ≤ 52.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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 1,6-dichloro-3,4-bis(2-chloroethyl)hexane-3,4-diol;phosphono dihydrogen phosphate?
The IUPAC name of 1,6-dichloro-3,4-bis(2-chloroethyl)hexane-3,4-diol;phosphono dihydrogen phosphate (CID 88760265) is 1,6-dichloro-3,4-bis(2-chloroethyl)hexane-3,4-diol;phosphono dihydrogen phosphate.
What is the SMILES notation for 1,6-dichloro-3,4-bis(2-chloroethyl)hexane-3,4-diol;phosphono dihydrogen phosphate?
The canonical SMILES for 1,6-dichloro-3,4-bis(2-chloroethyl)hexane-3,4-diol;phosphono dihydrogen phosphate is O=P(O)(O)OP(=O)(O)O.OC(CCCl)(CCCl)C(O)(CCCl)CCCl.
What is the InChIKey of 1,6-dichloro-3,4-bis(2-chloroethyl)hexane-3,4-diol;phosphono dihydrogen phosphate?
The InChIKey is OKHDFWGXQKQKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18Cl4O2.H4O7P2/c11-5-1-9(15,2-6-12)10(16,3-7-13)4-8-14;1-8(2,3)7-9(4,5)6/h15-16H,1-8H2;(H2,1,2,3)(H2,4,5,6).
What are the key properties of 1,6-dichloro-3,4-bis(2-chloroethyl)hexane-3,4-diol;phosphono dihydrogen phosphate?
1,6-dichloro-3,4-bis(2-chloroethyl)hexane-3,4-diol;phosphono dihydrogen phosphate has a molecular weight of 490.04 g/mol, XLogP of 2.15, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dichloro-3,4-bis(2-chloroethyl)hexane-3,4-diol;phosphono dihydrogen phosphate is sourced from PubChem (CID 88760265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).