2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-sulfonyl chloride

C10H5Cl7O4S — CID 23332966

IUPAC2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-sulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc2c(c1)C(C(Cl)(Cl)Cl)OC(C(Cl)(Cl)Cl)O2
InChIInChI=1S/C10H5Cl7O4S/c11-9(12,13)7-5-3-4(22(17,18)19)1-2-6(5)20-8(21-7)10(14,15)16/h1-3,7-8H
InChIKeyHMIRJHQVSJRBPK-UHFFFAOYSA-N
MW469.38 g/mol
LogP5.13
Rot. Bonds1

About 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-sulfonyl chloride

2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-sulfonyl chloride (PubChem CID 23332966) has the molecular formula C10H5Cl7O4S and a molecular weight of 469.38 g/mol. Its IUPAC name is 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-sulfonyl chloride.

Molecular Properties

Compound Name2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-sulfonyl chloride
PubChem CID23332966
Molecular FormulaC10H5Cl7O4S
Molecular Weight469.38 g/mol
Exact Mass465.77
IUPAC Name2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-sulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc2c(c1)C(C(Cl)(Cl)Cl)OC(C(Cl)(Cl)Cl)O2
InChIInChI=1S/C10H5Cl7O4S/c11-9(12,13)7-5-3-4(22(17,18)19)1-2-6(5)20-8(21-7)10(14,15)16/h1-3,7-8H
InChIKeyHMIRJHQVSJRBPK-UHFFFAOYSA-N
XLogP5.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.38
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carbaldehyde
CID 23332922
methyl 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carboxylate
CID 23332925
2-methyl-1,3-benzodioxole-5-sulfonyl chloride
CID 112551830
3-(cyclopentylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
CID 65367607
4-(cyclopropylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride
CID 65367992
3-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
CID 65372967
3-(tert-butylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
CID 65370642
4-carbamoyl-3,4-dihydro-2H-chromene-6-sulfonyl chloride
CID 65367733
2,2-difluoro-1,3-benzodioxole-5-sulfonyl chloride
CID 22500053
3-(cyclopropylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
CID 65372959
2,3-dihydro-1-benzofuran-5-sulfonyl chloride
CID 2776154
3-(cyclobutylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
CID 65372271

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-sulfonyl chloride?
The IUPAC name of 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-sulfonyl chloride (CID 23332966) is 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-sulfonyl chloride.
What is the SMILES notation for 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-sulfonyl chloride?
The canonical SMILES for 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-sulfonyl chloride is O=S(=O)(Cl)c1ccc2c(c1)C(C(Cl)(Cl)Cl)OC(C(Cl)(Cl)Cl)O2.
What is the InChIKey of 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-sulfonyl chloride?
The InChIKey is HMIRJHQVSJRBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl7O4S/c11-9(12,13)7-5-3-4(22(17,18)19)1-2-6(5)20-8(21-7)10(14,15)16/h1-3,7-8H.
What are the key properties of 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-sulfonyl chloride?
2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-sulfonyl chloride has a molecular weight of 469.38 g/mol, XLogP of 5.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-sulfonyl chloride is sourced from PubChem (CID 23332966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).