[4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] chloromethanesulfonate

C11H10Cl6O4S — CID 15614630

IUPAC[4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] chloromethanesulfonate
SMILESO=S(=O)(CCl)OCC(O)(CC(Cl)(Cl)Cl)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H10Cl6O4S/c12-6-22(19,20)21-5-10(18,4-11(15,16)17)7-1-8(13)3-9(14)2-7/h1-3,18H,4-6H2
InChIKeyFBPQZWXZSQMPOR-UHFFFAOYSA-N
MW450.98 g/mol
LogP4.48
Rot. Bonds6

About [4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] chloromethanesulfonate

[4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] chloromethanesulfonate (PubChem CID 15614630) has the molecular formula C11H10Cl6O4S and a molecular weight of 450.98 g/mol. Its IUPAC name is [4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] chloromethanesulfonate.

Molecular Properties

Compound Name[4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] chloromethanesulfonate
PubChem CID15614630
Molecular FormulaC11H10Cl6O4S
Molecular Weight450.98 g/mol
Exact Mass447.84
IUPAC Name[4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] chloromethanesulfonate
SMILESO=S(=O)(CCl)OCC(O)(CC(Cl)(Cl)Cl)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H10Cl6O4S/c12-6-22(19,20)21-5-10(18,4-11(15,16)17)7-1-8(13)3-9(14)2-7/h1-3,18H,4-6H2
InChIKeyFBPQZWXZSQMPOR-UHFFFAOYSA-N
XLogP4.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.98
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] chloromethanesulfonate?
The IUPAC name of [4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] chloromethanesulfonate (CID 15614630) is [4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] chloromethanesulfonate.
What is the SMILES notation for [4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] chloromethanesulfonate?
The canonical SMILES for [4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] chloromethanesulfonate is O=S(=O)(CCl)OCC(O)(CC(Cl)(Cl)Cl)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of [4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] chloromethanesulfonate?
The InChIKey is FBPQZWXZSQMPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl6O4S/c12-6-22(19,20)21-5-10(18,4-11(15,16)17)7-1-8(13)3-9(14)2-7/h1-3,18H,4-6H2.
What are the key properties of [4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] chloromethanesulfonate?
[4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] chloromethanesulfonate has a molecular weight of 450.98 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trichloro-2-(3,5-dichlorophenyl)-2-hydroxybutyl] chloromethanesulfonate is sourced from PubChem (CID 15614630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).