(4-chlorophenyl) 2-chloroethanesulfonate

C8H8Cl2O3S — CID 13193323

IUPAC(4-chlorophenyl) 2-chloroethanesulfonate
SMILESO=S(=O)(CCCl)Oc1ccc(Cl)cc1
InChIInChI=1S/C8H8Cl2O3S/c9-5-6-14(11,12)13-8-3-1-7(10)2-4-8/h1-4H,5-6H2
InChIKeyYNRFBMZQIAYZPZ-UHFFFAOYSA-N
MW255.12 g/mol
LogP2.29
Rot. Bonds4

About (4-chlorophenyl) 2-chloroethanesulfonate

(4-chlorophenyl) 2-chloroethanesulfonate (PubChem CID 13193323) has the molecular formula C8H8Cl2O3S and a molecular weight of 255.12 g/mol. Its IUPAC name is (4-chlorophenyl) 2-chloroethanesulfonate.

Molecular Properties

Compound Name(4-chlorophenyl) 2-chloroethanesulfonate
PubChem CID13193323
Molecular FormulaC8H8Cl2O3S
Molecular Weight255.12 g/mol
Exact Mass253.96
IUPAC Name(4-chlorophenyl) 2-chloroethanesulfonate
SMILESO=S(=O)(CCCl)Oc1ccc(Cl)cc1
InChIInChI=1S/C8H8Cl2O3S/c9-5-6-14(11,12)13-8-3-1-7(10)2-4-8/h1-4H,5-6H2
InChIKeyYNRFBMZQIAYZPZ-UHFFFAOYSA-N
XLogP2.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.12
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(hydroperoxymethyl)phenyl] 2-chloroethanesulfonate
CID 20688515
(4-acetylphenyl) 2-chloroethanesulfonate
CID 13193326
(4-chlorophenyl) 2-phenylethanesulfonate
CID 14572616
bis(4-chlorophenyl) sulfate
CID 57162501
(4-hydroxyphenyl) (4-chlorophenyl)methanesulfonate
CID 139609378
(4-chlorophenoxy)-hydroxy-oxo-sulfanylidene-λ6-sulfane
CID 88814973
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
(4-hydroxyphenyl) chloromethanesulfonate
CID 14479818
(4-methylsulfonyloxyphenyl) chloromethanesulfonate
CID 15611778
(4-carbamoylphenyl) chloromethanesulfonate
CID 15611750
(4-chlorophenyl) 2,2,2-trichloroethyl sulfate
CID 71375995
1,4-bis(4-chlorophenoxy)benzene
CID 10996522

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-chloroethanesulfonate?
The IUPAC name of (4-chlorophenyl) 2-chloroethanesulfonate (CID 13193323) is (4-chlorophenyl) 2-chloroethanesulfonate.
What is the SMILES notation for (4-chlorophenyl) 2-chloroethanesulfonate?
The canonical SMILES for (4-chlorophenyl) 2-chloroethanesulfonate is O=S(=O)(CCCl)Oc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) 2-chloroethanesulfonate?
The InChIKey is YNRFBMZQIAYZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2O3S/c9-5-6-14(11,12)13-8-3-1-7(10)2-4-8/h1-4H,5-6H2.
What are the key properties of (4-chlorophenyl) 2-chloroethanesulfonate?
(4-chlorophenyl) 2-chloroethanesulfonate has a molecular weight of 255.12 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2-chloroethanesulfonate is sourced from PubChem (CID 13193323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).