1-chloro-4-[dibromo-[dibromo-(4-chlorophenyl)methyl]sulfonylmethyl]benzene

C14H8Br4Cl2O2S — CID 87151335

IUPAC1-chloro-4-[dibromo-[dibromo-(4-chlorophenyl)methyl]sulfonylmethyl]benzene
SMILESO=S(=O)(C(Br)(Br)c1ccc(Cl)cc1)C(Br)(Br)c1ccc(Cl)cc1
InChIInChI=1S/C14H8Br4Cl2O2S/c15-13(16,9-1-5-11(19)6-2-9)23(21,22)14(17,18)10-3-7-12(20)8-4-10/h1-8H
InChIKeyQQEHEPQOIHQVNR-UHFFFAOYSA-N
MW630.81 g/mol
LogP6.91
Rot. Bonds4

About 1-chloro-4-[dibromo-[dibromo-(4-chlorophenyl)methyl]sulfonylmethyl]benzene

1-chloro-4-[dibromo-[dibromo-(4-chlorophenyl)methyl]sulfonylmethyl]benzene (PubChem CID 87151335) has the molecular formula C14H8Br4Cl2O2S and a molecular weight of 630.81 g/mol. Its IUPAC name is 1-chloro-4-[dibromo-[dibromo-(4-chlorophenyl)methyl]sulfonylmethyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[dibromo-[dibromo-(4-chlorophenyl)methyl]sulfonylmethyl]benzene
PubChem CID87151335
Molecular FormulaC14H8Br4Cl2O2S
Molecular Weight630.81 g/mol
Exact Mass625.64
IUPAC Name1-chloro-4-[dibromo-[dibromo-(4-chlorophenyl)methyl]sulfonylmethyl]benzene
SMILESO=S(=O)(C(Br)(Br)c1ccc(Cl)cc1)C(Br)(Br)c1ccc(Cl)cc1
InChIInChI=1S/C14H8Br4Cl2O2S/c15-13(16,9-1-5-11(19)6-2-9)23(21,22)14(17,18)10-3-7-12(20)8-4-10/h1-8H
InChIKeyQQEHEPQOIHQVNR-UHFFFAOYSA-N
XLogP6.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.81
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-dichlorobenzene;sulfurochloridic acid
CID 19857624
Se-methyl 2-(4-chlorophenyl)-2-cyanopropaneselenoate
CID 11011608
2,2,3,3-tetrakis(4-chlorophenyl)butanedinitrile
CID 11049629
bis(1-tert-butyl-4-chlorobenzene);hydrate
CID 91871679
4-chloro-N-[2-(4-chlorophenyl)propan-2-yl]benzenesulfonamide
CID 110440463
1-chloro-4-(1,1-dichloroethyl)benzene
CID 12861387
chloromethane;1-chloro-4-(trifluoromethyl)benzene
CID 162019017
azane;1,4-dichlorobenzene
CID 69330361
[(1S,2R)-2-bromo-1-methylcyclopropyl]-bis(4-chlorophenyl)methanol
CID 101066570
(4-bromophenyl)-bis(4-chlorophenyl)methanol
CID 2756914
2-(4-chlorophenyl)-2,2-difluoroacetonitrile
CID 23568092
2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile
CID 143794107

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[dibromo-[dibromo-(4-chlorophenyl)methyl]sulfonylmethyl]benzene?
The IUPAC name of 1-chloro-4-[dibromo-[dibromo-(4-chlorophenyl)methyl]sulfonylmethyl]benzene (CID 87151335) is 1-chloro-4-[dibromo-[dibromo-(4-chlorophenyl)methyl]sulfonylmethyl]benzene.
What is the SMILES notation for 1-chloro-4-[dibromo-[dibromo-(4-chlorophenyl)methyl]sulfonylmethyl]benzene?
The canonical SMILES for 1-chloro-4-[dibromo-[dibromo-(4-chlorophenyl)methyl]sulfonylmethyl]benzene is O=S(=O)(C(Br)(Br)c1ccc(Cl)cc1)C(Br)(Br)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[dibromo-[dibromo-(4-chlorophenyl)methyl]sulfonylmethyl]benzene?
The InChIKey is QQEHEPQOIHQVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Br4Cl2O2S/c15-13(16,9-1-5-11(19)6-2-9)23(21,22)14(17,18)10-3-7-12(20)8-4-10/h1-8H.
What are the key properties of 1-chloro-4-[dibromo-[dibromo-(4-chlorophenyl)methyl]sulfonylmethyl]benzene?
1-chloro-4-[dibromo-[dibromo-(4-chlorophenyl)methyl]sulfonylmethyl]benzene has a molecular weight of 630.81 g/mol, XLogP of 6.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[dibromo-[dibromo-(4-chlorophenyl)methyl]sulfonylmethyl]benzene is sourced from PubChem (CID 87151335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).