5-chlorosulfonyl-2,3-dimethylbenzoyl chloride

C9H8Cl2O3S — CID 116739998

IUPAC5-chlorosulfonyl-2,3-dimethylbenzoyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C(=O)Cl)c1C
InChIInChI=1S/C9H8Cl2O3S/c1-5-3-7(15(11,13)14)4-8(6(5)2)9(10)12/h3-4H,1-2H3
InChIKeyRBCAQWHVQXXXRF-UHFFFAOYSA-N
MW267.13 g/mol
LogP2.61
Rot. Bonds2

About 5-chlorosulfonyl-2,3-dimethylbenzoyl chloride

5-chlorosulfonyl-2,3-dimethylbenzoyl chloride (PubChem CID 116739998) has the molecular formula C9H8Cl2O3S and a molecular weight of 267.13 g/mol. Its IUPAC name is 5-chlorosulfonyl-2,3-dimethylbenzoyl chloride.

Molecular Properties

Compound Name5-chlorosulfonyl-2,3-dimethylbenzoyl chloride
PubChem CID116739998
Molecular FormulaC9H8Cl2O3S
Molecular Weight267.13 g/mol
Exact Mass265.96
IUPAC Name5-chlorosulfonyl-2,3-dimethylbenzoyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C(=O)Cl)c1C
InChIInChI=1S/C9H8Cl2O3S/c1-5-3-7(15(11,13)14)4-8(6(5)2)9(10)12/h3-4H,1-2H3
InChIKeyRBCAQWHVQXXXRF-UHFFFAOYSA-N
XLogP2.61
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.13
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-carbamoyl-4,5-dimethylbenzenesulfonyl chloride
CID 65367984
methyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 43436740
3-bromo-5-chlorosulfonyl-2-methylbenzoyl chloride
CID 116739996
3-hydroxy-4,5-dimethylbenzenesulfonyl chloride
CID 130769314
3,4-dimethyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
CID 65368199
cyclopentyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65396566
5-chlorosulfonyl-2-hydroxy-3-methylbenzoic acid
CID 16778297
cyclohexyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65395992
3-methylbutyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65398507
3,4-dimethyl-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368768
5-chlorosulfonyl-2,3-difluorobenzoyl chloride
CID 116739963
4-hydroxy-3,5-dimethylbenzenesulfonyl chloride
CID 15710042

Frequently Asked Questions

What is the IUPAC name of 5-chlorosulfonyl-2,3-dimethylbenzoyl chloride?
The IUPAC name of 5-chlorosulfonyl-2,3-dimethylbenzoyl chloride (CID 116739998) is 5-chlorosulfonyl-2,3-dimethylbenzoyl chloride.
What is the SMILES notation for 5-chlorosulfonyl-2,3-dimethylbenzoyl chloride?
The canonical SMILES for 5-chlorosulfonyl-2,3-dimethylbenzoyl chloride is Cc1cc(S(=O)(=O)Cl)cc(C(=O)Cl)c1C.
What is the InChIKey of 5-chlorosulfonyl-2,3-dimethylbenzoyl chloride?
The InChIKey is RBCAQWHVQXXXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2O3S/c1-5-3-7(15(11,13)14)4-8(6(5)2)9(10)12/h3-4H,1-2H3.
What are the key properties of 5-chlorosulfonyl-2,3-dimethylbenzoyl chloride?
5-chlorosulfonyl-2,3-dimethylbenzoyl chloride has a molecular weight of 267.13 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorosulfonyl-2,3-dimethylbenzoyl chloride is sourced from PubChem (CID 116739998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).