(4-chlorophenyl) 2,2,2-trichloroethyl sulfate

C8H6Cl4O4S — CID 71375995

IUPAC(4-chlorophenyl) 2,2,2-trichloroethyl sulfate
SMILESO=S(=O)(OCC(Cl)(Cl)Cl)Oc1ccc(Cl)cc1
InChIInChI=1S/C8H6Cl4O4S/c9-6-1-3-7(4-2-6)16-17(13,14)15-5-8(10,11)12/h1-4H,5H2
InChIKeyORZZRJVBVDDZGV-UHFFFAOYSA-N
MW340.01 g/mol
LogP3.35
Rot. Bonds4

About (4-chlorophenyl) 2,2,2-trichloroethyl sulfate

(4-chlorophenyl) 2,2,2-trichloroethyl sulfate (PubChem CID 71375995) has the molecular formula C8H6Cl4O4S and a molecular weight of 340.01 g/mol. Its IUPAC name is (4-chlorophenyl) 2,2,2-trichloroethyl sulfate.

Molecular Properties

Compound Name(4-chlorophenyl) 2,2,2-trichloroethyl sulfate
PubChem CID71375995
Molecular FormulaC8H6Cl4O4S
Molecular Weight340.01 g/mol
Exact Mass337.87
IUPAC Name(4-chlorophenyl) 2,2,2-trichloroethyl sulfate
SMILESO=S(=O)(OCC(Cl)(Cl)Cl)Oc1ccc(Cl)cc1
InChIInChI=1S/C8H6Cl4O4S/c9-6-1-3-7(4-2-6)16-17(13,14)15-5-8(10,11)12/h1-4H,5H2
InChIKeyORZZRJVBVDDZGV-UHFFFAOYSA-N
XLogP3.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.01
LogP ≤ 53.35
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

bis(4-chlorophenyl) sulfate
CID 57162501
[2-chloro-4-(2,5-dichlorophenyl)phenyl] 2,2,2-trichloroethyl sulfate
CID 91740235
(4-methylphenyl) 2,2,2-trifluoroethyl sulfate
CID 87680463
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
(4-chlorophenoxy)sulfonyl carbonochloridate
CID 175267114
(4-chlorophenyl) 2-chloroethanesulfonate
CID 13193323
(4-chlorophenoxy)-hydroxy-oxo-sulfanylidene-λ6-sulfane
CID 88814973
[2-(4-chlorophenoxy)-2-methylpropyl] sulfamate
CID 19733457
[2-[4-(4-chlorophenoxy)phenoxy]-2-methylpropyl] methanesulfonate
CID 21318104
(4-hydroxyphenyl) (4-chlorophenyl)methanesulfonate
CID 139609378
N-[(4-chlorophenoxy)-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
CID 23627142
(4-chlorophenyl) 2-phenylethanesulfonate
CID 14572616

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2,2,2-trichloroethyl sulfate?
The IUPAC name of (4-chlorophenyl) 2,2,2-trichloroethyl sulfate (CID 71375995) is (4-chlorophenyl) 2,2,2-trichloroethyl sulfate.
What is the SMILES notation for (4-chlorophenyl) 2,2,2-trichloroethyl sulfate?
The canonical SMILES for (4-chlorophenyl) 2,2,2-trichloroethyl sulfate is O=S(=O)(OCC(Cl)(Cl)Cl)Oc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) 2,2,2-trichloroethyl sulfate?
The InChIKey is ORZZRJVBVDDZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl4O4S/c9-6-1-3-7(4-2-6)16-17(13,14)15-5-8(10,11)12/h1-4H,5H2.
What are the key properties of (4-chlorophenyl) 2,2,2-trichloroethyl sulfate?
(4-chlorophenyl) 2,2,2-trichloroethyl sulfate has a molecular weight of 340.01 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2,2,2-trichloroethyl sulfate is sourced from PubChem (CID 71375995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).