3-formyl-2,4,6-trimethylbenzenesulfonyl chloride

C10H11ClO3S — CID 122216719

IUPAC3-formyl-2,4,6-trimethylbenzenesulfonyl chloride
SMILESCc1cc(C)c(S(=O)(=O)Cl)c(C)c1C=O
InChIInChI=1S/C10H11ClO3S/c1-6-4-7(2)10(15(11,13)14)8(3)9(6)5-12/h4-5H,1-3H3
InChIKeyQSWFIUHBBPKDJU-UHFFFAOYSA-N
MW246.71 g/mol
LogP2.35
Rot. Bonds2

About 3-formyl-2,4,6-trimethylbenzenesulfonyl chloride

3-formyl-2,4,6-trimethylbenzenesulfonyl chloride (PubChem CID 122216719) has the molecular formula C10H11ClO3S and a molecular weight of 246.71 g/mol. Its IUPAC name is 3-formyl-2,4,6-trimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-formyl-2,4,6-trimethylbenzenesulfonyl chloride
PubChem CID122216719
Molecular FormulaC10H11ClO3S
Molecular Weight246.71 g/mol
Exact Mass246.01
IUPAC Name3-formyl-2,4,6-trimethylbenzenesulfonyl chloride
SMILESCc1cc(C)c(S(=O)(=O)Cl)c(C)c1C=O
InChIInChI=1S/C10H11ClO3S/c1-6-4-7(2)10(15(11,13)14)8(3)9(6)5-12/h4-5H,1-3H3
InChIKeyQSWFIUHBBPKDJU-UHFFFAOYSA-N
XLogP2.35
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.71
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-trimethyl-3-methylsulfonylbenzenesulfonyl chloride
CID 82276085
3-(3-formyl-2,4,6-trimethylphenyl)-2,4,6-trimethylbenzaldehyde
CID 14915371
4-tert-butyl-2,6-dimethylbenzenesulfonyl chloride
CID 3868506
3-(1-chloroethenyl)-2,4,6-trimethylbenzaldehyde
CID 101095685
2,4,6-trimethyl-3-(2,4,6-trimethylphenyl)benzaldehyde
CID 14915375
4-hydroxy-2,3,6-trimethylbenzaldehyde
CID 11309702
4-formyl-2-methyl-6-nitrobenzenesulfonyl chloride
CID 171013609
tert-butyl 3-chlorosulfonyl-2,4,6-trimethylbenzoate
CID 65397126
3,5-dichloro-2,6-dimethylbenzenesulfonyl chloride
CID 84810118
3-chloro-2,6-dimethylbenzenesulfonyl chloride
CID 84701107
2,4-dibromo-6-methylbenzenesulfonyl chloride
CID 91678308
3-[cyclopropyl(methyl)carbamoyl]-2,4,6-trimethylbenzenesulfonyl chloride
CID 65371645

Frequently Asked Questions

What is the IUPAC name of 3-formyl-2,4,6-trimethylbenzenesulfonyl chloride?
The IUPAC name of 3-formyl-2,4,6-trimethylbenzenesulfonyl chloride (CID 122216719) is 3-formyl-2,4,6-trimethylbenzenesulfonyl chloride.
What is the SMILES notation for 3-formyl-2,4,6-trimethylbenzenesulfonyl chloride?
The canonical SMILES for 3-formyl-2,4,6-trimethylbenzenesulfonyl chloride is Cc1cc(C)c(S(=O)(=O)Cl)c(C)c1C=O.
What is the InChIKey of 3-formyl-2,4,6-trimethylbenzenesulfonyl chloride?
The InChIKey is QSWFIUHBBPKDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO3S/c1-6-4-7(2)10(15(11,13)14)8(3)9(6)5-12/h4-5H,1-3H3.
What are the key properties of 3-formyl-2,4,6-trimethylbenzenesulfonyl chloride?
3-formyl-2,4,6-trimethylbenzenesulfonyl chloride has a molecular weight of 246.71 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-2,4,6-trimethylbenzenesulfonyl chloride is sourced from PubChem (CID 122216719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).