(4-methylphenyl)sulfonylformyl chloride

C8H7ClO3S — CID 12530344

IUPAC(4-methylphenyl)sulfonylformyl chloride
SMILESCc1ccc(S(=O)(=O)C(=O)Cl)cc1
InChIInChI=1S/C8H7ClO3S/c1-6-2-4-7(5-3-6)13(11,12)8(9)10/h2-5H,1H3
InChIKeyXKJJJLZQARRIHD-UHFFFAOYSA-N
MW218.66 g/mol
LogP2.13
Rot. Bonds1

About (4-methylphenyl)sulfonylformyl chloride

(4-methylphenyl)sulfonylformyl chloride (PubChem CID 12530344) has the molecular formula C8H7ClO3S and a molecular weight of 218.66 g/mol. Its IUPAC name is (4-methylphenyl)sulfonylformyl chloride.

Molecular Properties

Compound Name(4-methylphenyl)sulfonylformyl chloride
PubChem CID12530344
Molecular FormulaC8H7ClO3S
Molecular Weight218.66 g/mol
Exact Mass217.98
IUPAC Name(4-methylphenyl)sulfonylformyl chloride
SMILESCc1ccc(S(=O)(=O)C(=O)Cl)cc1
InChIInChI=1S/C8H7ClO3S/c1-6-2-4-7(5-3-6)13(11,12)8(9)10/h2-5H,1H3
InChIKeyXKJJJLZQARRIHD-UHFFFAOYSA-N
XLogP2.13
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.66
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis-(4-methylphenyl)sulfonylmethylidenehydrazine
CID 154263261
1-(1-bromoethenylsulfonyl)-4-methylbenzene
CID 13203013
1-(1-iodoethenylsulfonyl)-4-methylbenzene
CID 174930714
1-(4-methylphenyl)sulfonylethenamine
CID 57364782
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
4-methylbenzenesulfonic acid
CID 157221593
1-(1-chloro-2-phenylethenyl)sulfonyl-4-methylbenzene
CID 819514
tert-butyl (4-methylphenyl)sulfonylformate
CID 175694801
1-(2,2-dichloroethenylsulfonyl)-4-methylbenzene
CID 586997
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
1-[(Z)-2-(4-bromophenyl)sulfonyl-1,2-dichloroethenyl]-4-methylbenzene
CID 138971276

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonylformyl chloride?
The IUPAC name of (4-methylphenyl)sulfonylformyl chloride (CID 12530344) is (4-methylphenyl)sulfonylformyl chloride.
What is the SMILES notation for (4-methylphenyl)sulfonylformyl chloride?
The canonical SMILES for (4-methylphenyl)sulfonylformyl chloride is Cc1ccc(S(=O)(=O)C(=O)Cl)cc1.
What is the InChIKey of (4-methylphenyl)sulfonylformyl chloride?
The InChIKey is XKJJJLZQARRIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3S/c1-6-2-4-7(5-3-6)13(11,12)8(9)10/h2-5H,1H3.
What are the key properties of (4-methylphenyl)sulfonylformyl chloride?
(4-methylphenyl)sulfonylformyl chloride has a molecular weight of 218.66 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonylformyl chloride is sourced from PubChem (CID 12530344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).