1,1,2,2,3,3,4-heptachlorobutane-1,4-diol

C4H3Cl7O2 — CID 154510246

IUPAC1,1,2,2,3,3,4-heptachlorobutane-1,4-diol
SMILESOC(Cl)C(Cl)(Cl)C(Cl)(Cl)C(O)(Cl)Cl
InChIInChI=1S/C4H3Cl7O2/c5-1(12)2(6,7)3(8,9)4(10,11)13/h1,12-13H
InChIKeyHAKNKNTYCRTLSH-UHFFFAOYSA-N
MW331.24 g/mol
LogP3.02
Rot. Bonds3

About 1,1,2,2,3,3,4-heptachlorobutane-1,4-diol

1,1,2,2,3,3,4-heptachlorobutane-1,4-diol (PubChem CID 154510246) has the molecular formula C4H3Cl7O2 and a molecular weight of 331.24 g/mol. Its IUPAC name is 1,1,2,2,3,3,4-heptachlorobutane-1,4-diol.

Molecular Properties

Compound Name1,1,2,2,3,3,4-heptachlorobutane-1,4-diol
PubChem CID154510246
Molecular FormulaC4H3Cl7O2
Molecular Weight331.24 g/mol
Exact Mass327.80
IUPAC Name1,1,2,2,3,3,4-heptachlorobutane-1,4-diol
SMILESOC(Cl)C(Cl)(Cl)C(Cl)(Cl)C(O)(Cl)Cl
InChIInChI=1S/C4H3Cl7O2/c5-1(12)2(6,7)3(8,9)4(10,11)13/h1,12-13H
InChIKeyHAKNKNTYCRTLSH-UHFFFAOYSA-N
XLogP3.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4-heptachlorobutane-1,4-diol?
The IUPAC name of 1,1,2,2,3,3,4-heptachlorobutane-1,4-diol (CID 154510246) is 1,1,2,2,3,3,4-heptachlorobutane-1,4-diol.
What is the SMILES notation for 1,1,2,2,3,3,4-heptachlorobutane-1,4-diol?
The canonical SMILES for 1,1,2,2,3,3,4-heptachlorobutane-1,4-diol is OC(Cl)C(Cl)(Cl)C(Cl)(Cl)C(O)(Cl)Cl.
What is the InChIKey of 1,1,2,2,3,3,4-heptachlorobutane-1,4-diol?
The InChIKey is HAKNKNTYCRTLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Cl7O2/c5-1(12)2(6,7)3(8,9)4(10,11)13/h1,12-13H.
What are the key properties of 1,1,2,2,3,3,4-heptachlorobutane-1,4-diol?
1,1,2,2,3,3,4-heptachlorobutane-1,4-diol has a molecular weight of 331.24 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4-heptachlorobutane-1,4-diol is sourced from PubChem (CID 154510246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).