6-chlorohexane-1,2,4,5-tetrasulfonic acid

C6H13ClO12S4 — CID 173389801

IUPAC6-chlorohexane-1,2,4,5-tetrasulfonic acid
SMILESO=S(=O)(O)CC(CC(C(CCl)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H13ClO12S4/c7-2-6(23(17,18)19)5(22(14,15)16)1-4(21(11,12)13)3-20(8,9)10/h4-6H,1-3H2,(H,8,9,10)(H,11,12,13)(H,14,15,16)(H,17,18,19)
InChIKeyWJECRQDJXRGYQV-UHFFFAOYSA-N
MW440.88 g/mol
LogP-1.73
Rot. Bonds9

About 6-chlorohexane-1,2,4,5-tetrasulfonic acid

6-chlorohexane-1,2,4,5-tetrasulfonic acid (PubChem CID 173389801) has the molecular formula C6H13ClO12S4 and a molecular weight of 440.88 g/mol. Its IUPAC name is 6-chlorohexane-1,2,4,5-tetrasulfonic acid.

Molecular Properties

Compound Name6-chlorohexane-1,2,4,5-tetrasulfonic acid
PubChem CID173389801
Molecular FormulaC6H13ClO12S4
Molecular Weight440.88 g/mol
Exact Mass439.90
IUPAC Name6-chlorohexane-1,2,4,5-tetrasulfonic acid
SMILESO=S(=O)(O)CC(CC(C(CCl)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H13ClO12S4/c7-2-6(23(17,18)19)5(22(14,15)16)1-4(21(11,12)13)3-20(8,9)10/h4-6H,1-3H2,(H,8,9,10)(H,11,12,13)(H,14,15,16)(H,17,18,19)
InChIKeyWJECRQDJXRGYQV-UHFFFAOYSA-N
XLogP-1.73
TPSA217.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 5-1.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 6-chlorohexane-1,2,4,5-tetrasulfonic acid?
The IUPAC name of 6-chlorohexane-1,2,4,5-tetrasulfonic acid (CID 173389801) is 6-chlorohexane-1,2,4,5-tetrasulfonic acid.
What is the SMILES notation for 6-chlorohexane-1,2,4,5-tetrasulfonic acid?
The canonical SMILES for 6-chlorohexane-1,2,4,5-tetrasulfonic acid is O=S(=O)(O)CC(CC(C(CCl)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 6-chlorohexane-1,2,4,5-tetrasulfonic acid?
The InChIKey is WJECRQDJXRGYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13ClO12S4/c7-2-6(23(17,18)19)5(22(14,15)16)1-4(21(11,12)13)3-20(8,9)10/h4-6H,1-3H2,(H,8,9,10)(H,11,12,13)(H,14,15,16)(H,17,18,19).
What are the key properties of 6-chlorohexane-1,2,4,5-tetrasulfonic acid?
6-chlorohexane-1,2,4,5-tetrasulfonic acid has a molecular weight of 440.88 g/mol, XLogP of -1.73, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorohexane-1,2,4,5-tetrasulfonic acid is sourced from PubChem (CID 173389801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).