[3-chloro-4-[2-chloro-4-(2-chloroacetyl)oxyphenyl]sulfanylphenyl] 2-chloroacetate

C16H10Cl4O4S — CID 20508793

IUPAC[3-chloro-4-[2-chloro-4-(2-chloroacetyl)oxyphenyl]sulfanylphenyl] 2-chloroacetate
SMILESO=C(CCl)Oc1ccc(Sc2ccc(OC(=O)CCl)cc2Cl)c(Cl)c1
InChIInChI=1S/C16H10Cl4O4S/c17-7-15(21)23-9-1-3-13(11(19)5-9)25-14-4-2-10(6-12(14)20)24-16(22)8-18/h1-6H,7-8H2
InChIKeyRBQDRJBUTAICCA-UHFFFAOYSA-N
MW440.13 g/mol
LogP5.43
Rot. Bonds6

About [3-chloro-4-[2-chloro-4-(2-chloroacetyl)oxyphenyl]sulfanylphenyl] 2-chloroacetate

[3-chloro-4-[2-chloro-4-(2-chloroacetyl)oxyphenyl]sulfanylphenyl] 2-chloroacetate (PubChem CID 20508793) has the molecular formula C16H10Cl4O4S and a molecular weight of 440.13 g/mol. Its IUPAC name is [3-chloro-4-[2-chloro-4-(2-chloroacetyl)oxyphenyl]sulfanylphenyl] 2-chloroacetate.

Molecular Properties

Compound Name[3-chloro-4-[2-chloro-4-(2-chloroacetyl)oxyphenyl]sulfanylphenyl] 2-chloroacetate
PubChem CID20508793
Molecular FormulaC16H10Cl4O4S
Molecular Weight440.13 g/mol
Exact Mass437.91
IUPAC Name[3-chloro-4-[2-chloro-4-(2-chloroacetyl)oxyphenyl]sulfanylphenyl] 2-chloroacetate
SMILESO=C(CCl)Oc1ccc(Sc2ccc(OC(=O)CCl)cc2Cl)c(Cl)c1
InChIInChI=1S/C16H10Cl4O4S/c17-7-15(21)23-9-1-3-13(11(19)5-9)25-14-4-2-10(6-12(14)20)24-16(22)8-18/h1-6H,7-8H2
InChIKeyRBQDRJBUTAICCA-UHFFFAOYSA-N
XLogP5.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.13
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dichlorophenyl) 2-chloroacetate
CID 532462
[3-(2-chloroacetyl)oxyphenyl] 2,2-dichloroacetate
CID 91704655
[3-hydroxy-4-(2-methylpropanoyl)phenyl] 2-chloroacetate
CID 162676494
CID 131871996
CID 131871996
2-[3-(2-chloroacetyl)oxyphenyl]acetic acid
CID 56620307
2-[4-(2-chloroacetyl)oxyphenyl]ethyl 2-chloroacetate
CID 46210986
(4-bromo-2,6-dichlorophenyl) 2-chloroacetate
CID 87706469
(1-methylbenzimidazol-5-yl) 2-chloroacetate
CID 90538090
methyl 4-(2-chloro-4-methoxyphenyl)sulfanylbenzoate
CID 91879021
[4-[1-[4-(2-chloroacetyl)oxy-3-fluorophenoxy]ethoxy]-2-fluorophenyl] 2-chloroacetate
CID 57043270
(3-chloro-4-methylphenyl) carbamate
CID 18431892
(3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 19167643

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[2-chloro-4-(2-chloroacetyl)oxyphenyl]sulfanylphenyl] 2-chloroacetate?
The IUPAC name of [3-chloro-4-[2-chloro-4-(2-chloroacetyl)oxyphenyl]sulfanylphenyl] 2-chloroacetate (CID 20508793) is [3-chloro-4-[2-chloro-4-(2-chloroacetyl)oxyphenyl]sulfanylphenyl] 2-chloroacetate.
What is the SMILES notation for [3-chloro-4-[2-chloro-4-(2-chloroacetyl)oxyphenyl]sulfanylphenyl] 2-chloroacetate?
The canonical SMILES for [3-chloro-4-[2-chloro-4-(2-chloroacetyl)oxyphenyl]sulfanylphenyl] 2-chloroacetate is O=C(CCl)Oc1ccc(Sc2ccc(OC(=O)CCl)cc2Cl)c(Cl)c1.
What is the InChIKey of [3-chloro-4-[2-chloro-4-(2-chloroacetyl)oxyphenyl]sulfanylphenyl] 2-chloroacetate?
The InChIKey is RBQDRJBUTAICCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl4O4S/c17-7-15(21)23-9-1-3-13(11(19)5-9)25-14-4-2-10(6-12(14)20)24-16(22)8-18/h1-6H,7-8H2.
What are the key properties of [3-chloro-4-[2-chloro-4-(2-chloroacetyl)oxyphenyl]sulfanylphenyl] 2-chloroacetate?
[3-chloro-4-[2-chloro-4-(2-chloroacetyl)oxyphenyl]sulfanylphenyl] 2-chloroacetate has a molecular weight of 440.13 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[2-chloro-4-(2-chloroacetyl)oxyphenyl]sulfanylphenyl] 2-chloroacetate is sourced from PubChem (CID 20508793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).