1,1,2,2,3,3,4,4,5,5,6,6,6-tridecachlorohexane-1-sulfinic acid

C6HCl13O2S — CID 174795508

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,6-tridecachlorohexane-1-sulfinic acid
SMILESO=S(O)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C6HCl13O2S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)22(20)21/h(H,20,21)
InChIKeyMPTJQKIOUATRIR-UHFFFAOYSA-N
MW598.03 g/mol
LogP7.41
Rot. Bonds5

About 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecachlorohexane-1-sulfinic acid

1,1,2,2,3,3,4,4,5,5,6,6,6-tridecachlorohexane-1-sulfinic acid (PubChem CID 174795508) has the molecular formula C6HCl13O2S and a molecular weight of 598.03 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecachlorohexane-1-sulfinic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecachlorohexane-1-sulfinic acid
PubChem CID174795508
Molecular FormulaC6HCl13O2S
Molecular Weight598.03 g/mol
Exact Mass591.56
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecachlorohexane-1-sulfinic acid
SMILESO=S(O)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C6HCl13O2S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)22(20)21/h(H,20,21)
InChIKeyMPTJQKIOUATRIR-UHFFFAOYSA-N
XLogP7.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.03
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecachlorohexane-1-sulfinic acid?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecachlorohexane-1-sulfinic acid (CID 174795508) is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecachlorohexane-1-sulfinic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecachlorohexane-1-sulfinic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecachlorohexane-1-sulfinic acid is O=S(O)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecachlorohexane-1-sulfinic acid?
The InChIKey is MPTJQKIOUATRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HCl13O2S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)22(20)21/h(H,20,21).
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecachlorohexane-1-sulfinic acid?
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecachlorohexane-1-sulfinic acid has a molecular weight of 598.03 g/mol, XLogP of 7.41, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecachlorohexane-1-sulfinic acid is sourced from PubChem (CID 174795508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).