2-[(2-carbonochloridoyl-5-chlorophenyl)disulfanyl]-4-chlorobenzoyl chloride

C14H6Cl4O2S2 — CID 14812487

IUPAC2-[(2-carbonochloridoyl-5-chlorophenyl)disulfanyl]-4-chlorobenzoyl chloride
SMILESO=C(Cl)c1ccc(Cl)cc1SSc1cc(Cl)ccc1C(=O)Cl
InChIInChI=1S/C14H6Cl4O2S2/c15-7-1-3-9(13(17)19)11(5-7)21-22-12-6-8(16)2-4-10(12)14(18)20/h1-6H
InChIKeyVRWPRBQKTGHECJ-UHFFFAOYSA-N
MW412.15 g/mol
LogP6.55
Rot. Bonds5

About 2-[(2-carbonochloridoyl-5-chlorophenyl)disulfanyl]-4-chlorobenzoyl chloride

2-[(2-carbonochloridoyl-5-chlorophenyl)disulfanyl]-4-chlorobenzoyl chloride (PubChem CID 14812487) has the molecular formula C14H6Cl4O2S2 and a molecular weight of 412.15 g/mol. Its IUPAC name is 2-[(2-carbonochloridoyl-5-chlorophenyl)disulfanyl]-4-chlorobenzoyl chloride.

Molecular Properties

Compound Name2-[(2-carbonochloridoyl-5-chlorophenyl)disulfanyl]-4-chlorobenzoyl chloride
PubChem CID14812487
Molecular FormulaC14H6Cl4O2S2
Molecular Weight412.15 g/mol
Exact Mass409.86
IUPAC Name2-[(2-carbonochloridoyl-5-chlorophenyl)disulfanyl]-4-chlorobenzoyl chloride
SMILESO=C(Cl)c1ccc(Cl)cc1SSc1cc(Cl)ccc1C(=O)Cl
InChIInChI=1S/C14H6Cl4O2S2/c15-7-1-3-9(13(17)19)11(5-7)21-22-12-6-8(16)2-4-10(12)14(18)20/h1-6H
InChIKeyVRWPRBQKTGHECJ-UHFFFAOYSA-N
XLogP6.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.15
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-fluorobenzoyl chloride
CID 2773604
4-chloro-2-(difluoromethoxy)benzoyl chloride
CID 131010858
(2-carbonochloridoyl-4-chlorophenyl) thiocyanate
CID 88721505
2-carbonochloridoyl-5-chlorobenzenesulfonic acid
CID 141290321
2-[[2-[bis[3-(dimethylamino)propyl]carbamoyl]-5-chlorophenyl]disulfanyl]-4-chloro-N,N-bis[3-(dimethylamino)propyl]benzamide
CID 54207844
4-chloro-2-propylbenzoyl chloride
CID 141018159
bis[4-chloro-2-(dihydroxymethyl)phenyl]methanone
CID 139604109
2-amino-1-(2-amino-4-chlorophenyl)propan-1-one
CID 105451868
2-(2,4-dichlorophenyl)benzoyl chloride
CID 171785287
5-chloro-2-(2,3,5-trichlorophenyl)benzoyl chloride
CID 118845592
2,4-dichlorobenzoyl chloride;phenylmethanamine
CID 159329355
4-chloro-2-(3,4-difluorophenyl)sulfanylbenzoic acid
CID 63083044

Frequently Asked Questions

What is the IUPAC name of 2-[(2-carbonochloridoyl-5-chlorophenyl)disulfanyl]-4-chlorobenzoyl chloride?
The IUPAC name of 2-[(2-carbonochloridoyl-5-chlorophenyl)disulfanyl]-4-chlorobenzoyl chloride (CID 14812487) is 2-[(2-carbonochloridoyl-5-chlorophenyl)disulfanyl]-4-chlorobenzoyl chloride.
What is the SMILES notation for 2-[(2-carbonochloridoyl-5-chlorophenyl)disulfanyl]-4-chlorobenzoyl chloride?
The canonical SMILES for 2-[(2-carbonochloridoyl-5-chlorophenyl)disulfanyl]-4-chlorobenzoyl chloride is O=C(Cl)c1ccc(Cl)cc1SSc1cc(Cl)ccc1C(=O)Cl.
What is the InChIKey of 2-[(2-carbonochloridoyl-5-chlorophenyl)disulfanyl]-4-chlorobenzoyl chloride?
The InChIKey is VRWPRBQKTGHECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl4O2S2/c15-7-1-3-9(13(17)19)11(5-7)21-22-12-6-8(16)2-4-10(12)14(18)20/h1-6H.
What are the key properties of 2-[(2-carbonochloridoyl-5-chlorophenyl)disulfanyl]-4-chlorobenzoyl chloride?
2-[(2-carbonochloridoyl-5-chlorophenyl)disulfanyl]-4-chlorobenzoyl chloride has a molecular weight of 412.15 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carbonochloridoyl-5-chlorophenyl)disulfanyl]-4-chlorobenzoyl chloride is sourced from PubChem (CID 14812487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).