1,2,2,3-tetrabromocyclohexane-1-sulfonic acid

C6H8Br4O3S — CID 87484761

IUPAC1,2,2,3-tetrabromocyclohexane-1-sulfonic acid
SMILESO=S(=O)(O)C1(Br)CCCC(Br)C1(Br)Br
InChIInChI=1S/C6H8Br4O3S/c7-4-2-1-3-5(8,6(4,9)10)14(11,12)13/h4H,1-3H2,(H,11,12,13)
InChIKeyVCWGBWFUHRWWIG-UHFFFAOYSA-N
MW479.81 g/mol
LogP3.40
Rot. Bonds1

About 1,2,2,3-tetrabromocyclohexane-1-sulfonic acid

1,2,2,3-tetrabromocyclohexane-1-sulfonic acid (PubChem CID 87484761) has the molecular formula C6H8Br4O3S and a molecular weight of 479.81 g/mol. Its IUPAC name is 1,2,2,3-tetrabromocyclohexane-1-sulfonic acid.

Molecular Properties

Compound Name1,2,2,3-tetrabromocyclohexane-1-sulfonic acid
PubChem CID87484761
Molecular FormulaC6H8Br4O3S
Molecular Weight479.81 g/mol
Exact Mass475.69
IUPAC Name1,2,2,3-tetrabromocyclohexane-1-sulfonic acid
SMILESO=S(=O)(O)C1(Br)CCCC(Br)C1(Br)Br
InChIInChI=1S/C6H8Br4O3S/c7-4-2-1-3-5(8,6(4,9)10)14(11,12)13/h4H,1-3H2,(H,11,12,13)
InChIKeyVCWGBWFUHRWWIG-UHFFFAOYSA-N
XLogP3.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.81
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,3-tetrabromocyclohexane-1-sulfonic acid?
The IUPAC name of 1,2,2,3-tetrabromocyclohexane-1-sulfonic acid (CID 87484761) is 1,2,2,3-tetrabromocyclohexane-1-sulfonic acid.
What is the SMILES notation for 1,2,2,3-tetrabromocyclohexane-1-sulfonic acid?
The canonical SMILES for 1,2,2,3-tetrabromocyclohexane-1-sulfonic acid is O=S(=O)(O)C1(Br)CCCC(Br)C1(Br)Br.
What is the InChIKey of 1,2,2,3-tetrabromocyclohexane-1-sulfonic acid?
The InChIKey is VCWGBWFUHRWWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Br4O3S/c7-4-2-1-3-5(8,6(4,9)10)14(11,12)13/h4H,1-3H2,(H,11,12,13).
What are the key properties of 1,2,2,3-tetrabromocyclohexane-1-sulfonic acid?
1,2,2,3-tetrabromocyclohexane-1-sulfonic acid has a molecular weight of 479.81 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3-tetrabromocyclohexane-1-sulfonic acid is sourced from PubChem (CID 87484761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).