2,5-dichloro-1-[(E)-1-chloroprop-1-enyl]-3-[2,5-dichloro-3-[(E)-1-chloroprop-1-enyl]phenyl]sulfonylbenzene

C18H12Cl6O2S — CID 87436822

IUPAC2,5-dichloro-1-[(E)-1-chloroprop-1-enyl]-3-[2,5-dichloro-3-[(E)-1-chloroprop-1-enyl]phenyl]sulfonylbenzene
SMILESC/C=C(/Cl)c1cc(Cl)cc(S(=O)(=O)c2cc(Cl)cc(/C(Cl)=C\C)c2Cl)c1Cl
InChIInChI=1S/C18H12Cl6O2S/c1-3-13(21)11-5-9(19)7-15(17(11)23)27(25,26)16-8-10(20)6-12(18(16)24)14(22)4-2/h3-8H,1-2H3/b13-3+,14-4+
InChIKeyGVWXKEYCQWGTCW-NPJRDEIVSA-N
MW505.08 g/mol
LogP8.33
Rot. Bonds4

About 2,5-dichloro-1-[(E)-1-chloroprop-1-enyl]-3-[2,5-dichloro-3-[(E)-1-chloroprop-1-enyl]phenyl]sulfonylbenzene

2,5-dichloro-1-[(E)-1-chloroprop-1-enyl]-3-[2,5-dichloro-3-[(E)-1-chloroprop-1-enyl]phenyl]sulfonylbenzene (PubChem CID 87436822) has the molecular formula C18H12Cl6O2S and a molecular weight of 505.08 g/mol. Its IUPAC name is 2,5-dichloro-1-[(E)-1-chloroprop-1-enyl]-3-[2,5-dichloro-3-[(E)-1-chloroprop-1-enyl]phenyl]sulfonylbenzene.

Molecular Properties

Compound Name2,5-dichloro-1-[(E)-1-chloroprop-1-enyl]-3-[2,5-dichloro-3-[(E)-1-chloroprop-1-enyl]phenyl]sulfonylbenzene
PubChem CID87436822
Molecular FormulaC18H12Cl6O2S
Molecular Weight505.08 g/mol
Exact Mass501.87
IUPAC Name2,5-dichloro-1-[(E)-1-chloroprop-1-enyl]-3-[2,5-dichloro-3-[(E)-1-chloroprop-1-enyl]phenyl]sulfonylbenzene
SMILESC/C=C(/Cl)c1cc(Cl)cc(S(=O)(=O)c2cc(Cl)cc(/C(Cl)=C\C)c2Cl)c1Cl
InChIInChI=1S/C18H12Cl6O2S/c1-3-13(21)11-5-9(19)7-15(17(11)23)27(25,26)16-8-10(20)6-12(18(16)24)14(22)4-2/h3-8H,1-2H3/b13-3+,14-4+
InChIKeyGVWXKEYCQWGTCW-NPJRDEIVSA-N
XLogP8.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.08
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,5-dichloro-3-[(E)-1-chloroprop-1-enyl]-2-methylbenzene
CID 176684180
methyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 43436756
2-methoxyethyl 2,5-dichloro-3-sulfamoylbenzoate
CID 65380265
2,5-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 43514463
2,5-dichloro-3-(2-ethylsulfonylethylsulfonyl)benzoic acid
CID 43808002
ethyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 43436811
2,5-dichloro-N-(2-methylbutan-2-yl)-3-sulfamoylbenzamide
CID 65373801
2,5-dichloro-N-methyl-N-propyl-3-sulfamoylbenzamide
CID 65388331
3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,5-dichlorobenzoic acid
CID 43514550
2,5-dichloro-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 65373592
2,5-dichloro-3-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid
CID 57361654
3,5-Dichloro-2-hydroxybenzenesulfonic acid disodium salt
CID 87271498

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-1-[(E)-1-chloroprop-1-enyl]-3-[2,5-dichloro-3-[(E)-1-chloroprop-1-enyl]phenyl]sulfonylbenzene?
The IUPAC name of 2,5-dichloro-1-[(E)-1-chloroprop-1-enyl]-3-[2,5-dichloro-3-[(E)-1-chloroprop-1-enyl]phenyl]sulfonylbenzene (CID 87436822) is 2,5-dichloro-1-[(E)-1-chloroprop-1-enyl]-3-[2,5-dichloro-3-[(E)-1-chloroprop-1-enyl]phenyl]sulfonylbenzene.
What is the SMILES notation for 2,5-dichloro-1-[(E)-1-chloroprop-1-enyl]-3-[2,5-dichloro-3-[(E)-1-chloroprop-1-enyl]phenyl]sulfonylbenzene?
The canonical SMILES for 2,5-dichloro-1-[(E)-1-chloroprop-1-enyl]-3-[2,5-dichloro-3-[(E)-1-chloroprop-1-enyl]phenyl]sulfonylbenzene is C/C=C(/Cl)c1cc(Cl)cc(S(=O)(=O)c2cc(Cl)cc(/C(Cl)=C\C)c2Cl)c1Cl.
What is the InChIKey of 2,5-dichloro-1-[(E)-1-chloroprop-1-enyl]-3-[2,5-dichloro-3-[(E)-1-chloroprop-1-enyl]phenyl]sulfonylbenzene?
The InChIKey is GVWXKEYCQWGTCW-NPJRDEIVSA-N. The full InChI is InChI=1S/C18H12Cl6O2S/c1-3-13(21)11-5-9(19)7-15(17(11)23)27(25,26)16-8-10(20)6-12(18(16)24)14(22)4-2/h3-8H,1-2H3/b13-3+,14-4+.
What are the key properties of 2,5-dichloro-1-[(E)-1-chloroprop-1-enyl]-3-[2,5-dichloro-3-[(E)-1-chloroprop-1-enyl]phenyl]sulfonylbenzene?
2,5-dichloro-1-[(E)-1-chloroprop-1-enyl]-3-[2,5-dichloro-3-[(E)-1-chloroprop-1-enyl]phenyl]sulfonylbenzene has a molecular weight of 505.08 g/mol, XLogP of 8.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-1-[(E)-1-chloroprop-1-enyl]-3-[2,5-dichloro-3-[(E)-1-chloroprop-1-enyl]phenyl]sulfonylbenzene is sourced from PubChem (CID 87436822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).