3-chlorosulfonyl-4-methylsulfanylbenzoyl chloride

C8H6Cl2O3S2 — CID 88849014

IUPAC3-chlorosulfonyl-4-methylsulfanylbenzoyl chloride
SMILESCSc1ccc(C(=O)Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H6Cl2O3S2/c1-14-6-3-2-5(8(9)11)4-7(6)15(10,12)13/h2-4H,1H3
InChIKeyXRPQWCKKJCCPQD-UHFFFAOYSA-N
MW285.17 g/mol
LogP2.71
Rot. Bonds3

About 3-chlorosulfonyl-4-methylsulfanylbenzoyl chloride

3-chlorosulfonyl-4-methylsulfanylbenzoyl chloride (PubChem CID 88849014) has the molecular formula C8H6Cl2O3S2 and a molecular weight of 285.17 g/mol. Its IUPAC name is 3-chlorosulfonyl-4-methylsulfanylbenzoyl chloride.

Molecular Properties

Compound Name3-chlorosulfonyl-4-methylsulfanylbenzoyl chloride
PubChem CID88849014
Molecular FormulaC8H6Cl2O3S2
Molecular Weight285.17 g/mol
Exact Mass283.91
IUPAC Name3-chlorosulfonyl-4-methylsulfanylbenzoyl chloride
SMILESCSc1ccc(C(=O)Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H6Cl2O3S2/c1-14-6-3-2-5(8(9)11)4-7(6)15(10,12)13/h2-4H,1H3
InChIKeyXRPQWCKKJCCPQD-UHFFFAOYSA-N
XLogP2.71
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-chlorosulfonyl-4-methylsulfanylbenzoate
CID 89176261
ethyl 2-(4-methylsulfanyl-3-methylsulfonylphenyl)-2-oxoacetate
CID 117487143
methyl 5-chlorosulfonyl-2-methylsulfanylbenzoate
CID 86075086
methyl 4-chloro-3-chlorosulfonylbenzoate
CID 18071846
5-carbamoyl-2-fluorobenzenesulfonyl chloride
CID 65368033
4-but-3-en-2-yl-3-methylsulfonylbenzoyl chloride
CID 19688104
methyl 3-chloro-4-methylsulfanylbenzoate
CID 6431913
sodium 5-acetyl-2-sulfanylbenzenesulfonyl chloride
CID 22351930
5-(2,5-dichlorobenzoyl)-2-fluorobenzenesulfonyl chloride
CID 86048949
3-chlorosulfonyl-4-propan-2-yloxybenzoic acid
CID 43145265
5-acetyl-2-methoxybenzenesulfonyl chloride
CID 4737384
1-methoxypropan-2-yl 3-chlorosulfonyl-4-(methoxymethyl)benzoate
CID 65374161

Frequently Asked Questions

What is the IUPAC name of 3-chlorosulfonyl-4-methylsulfanylbenzoyl chloride?
The IUPAC name of 3-chlorosulfonyl-4-methylsulfanylbenzoyl chloride (CID 88849014) is 3-chlorosulfonyl-4-methylsulfanylbenzoyl chloride.
What is the SMILES notation for 3-chlorosulfonyl-4-methylsulfanylbenzoyl chloride?
The canonical SMILES for 3-chlorosulfonyl-4-methylsulfanylbenzoyl chloride is CSc1ccc(C(=O)Cl)cc1S(=O)(=O)Cl.
What is the InChIKey of 3-chlorosulfonyl-4-methylsulfanylbenzoyl chloride?
The InChIKey is XRPQWCKKJCCPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O3S2/c1-14-6-3-2-5(8(9)11)4-7(6)15(10,12)13/h2-4H,1H3.
What are the key properties of 3-chlorosulfonyl-4-methylsulfanylbenzoyl chloride?
3-chlorosulfonyl-4-methylsulfanylbenzoyl chloride has a molecular weight of 285.17 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorosulfonyl-4-methylsulfanylbenzoyl chloride is sourced from PubChem (CID 88849014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).