3-chloro-5-chlorosulfonylcarbonylbenzoyl chloride

C8H3Cl3O4S — CID 87352357

IUPAC3-chloro-5-chlorosulfonylcarbonylbenzoyl chloride
SMILESO=C(Cl)c1cc(Cl)cc(C(=O)S(=O)(=O)Cl)c1
InChIInChI=1S/C8H3Cl3O4S/c9-6-2-4(7(10)12)1-5(3-6)8(13)16(11,14)15/h1-3H
InChIKeyLHZSVLQKNHCVAG-UHFFFAOYSA-N
MW301.53 g/mol
LogP2.43
Rot. Bonds2

About 3-chloro-5-chlorosulfonylcarbonylbenzoyl chloride

3-chloro-5-chlorosulfonylcarbonylbenzoyl chloride (PubChem CID 87352357) has the molecular formula C8H3Cl3O4S and a molecular weight of 301.53 g/mol. Its IUPAC name is 3-chloro-5-chlorosulfonylcarbonylbenzoyl chloride.

Molecular Properties

Compound Name3-chloro-5-chlorosulfonylcarbonylbenzoyl chloride
PubChem CID87352357
Molecular FormulaC8H3Cl3O4S
Molecular Weight301.53 g/mol
Exact Mass299.88
IUPAC Name3-chloro-5-chlorosulfonylcarbonylbenzoyl chloride
SMILESO=C(Cl)c1cc(Cl)cc(C(=O)S(=O)(=O)Cl)c1
InChIInChI=1S/C8H3Cl3O4S/c9-6-2-4(7(10)12)1-5(3-6)8(13)16(11,14)15/h1-3H
InChIKeyLHZSVLQKNHCVAG-UHFFFAOYSA-N
XLogP2.43
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.53
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-chlorosulfonylcarbonylbenzoyl chloride?
The IUPAC name of 3-chloro-5-chlorosulfonylcarbonylbenzoyl chloride (CID 87352357) is 3-chloro-5-chlorosulfonylcarbonylbenzoyl chloride.
What is the SMILES notation for 3-chloro-5-chlorosulfonylcarbonylbenzoyl chloride?
The canonical SMILES for 3-chloro-5-chlorosulfonylcarbonylbenzoyl chloride is O=C(Cl)c1cc(Cl)cc(C(=O)S(=O)(=O)Cl)c1.
What is the InChIKey of 3-chloro-5-chlorosulfonylcarbonylbenzoyl chloride?
The InChIKey is LHZSVLQKNHCVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl3O4S/c9-6-2-4(7(10)12)1-5(3-6)8(13)16(11,14)15/h1-3H.
What are the key properties of 3-chloro-5-chlorosulfonylcarbonylbenzoyl chloride?
3-chloro-5-chlorosulfonylcarbonylbenzoyl chloride has a molecular weight of 301.53 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-chlorosulfonylcarbonylbenzoyl chloride is sourced from PubChem (CID 87352357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).