(2-chlorosulfonyl-4-methylphenyl) acetate

C9H9ClO4S — CID 55279906

IUPAC(2-chlorosulfonyl-4-methylphenyl) acetate
SMILESCC(=O)Oc1ccc(C)cc1S(=O)(=O)Cl
InChIInChI=1S/C9H9ClO4S/c1-6-3-4-8(14-7(2)11)9(5-6)15(10,12)13/h3-5H,1-2H3
InChIKeyZHRJTRIFXMNICW-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.85
Rot. Bonds2

About (2-chlorosulfonyl-4-methylphenyl) acetate

(2-chlorosulfonyl-4-methylphenyl) acetate (PubChem CID 55279906) has the molecular formula C9H9ClO4S and a molecular weight of 248.69 g/mol. Its IUPAC name is (2-chlorosulfonyl-4-methylphenyl) acetate.

Molecular Properties

Compound Name(2-chlorosulfonyl-4-methylphenyl) acetate
PubChem CID55279906
Molecular FormulaC9H9ClO4S
Molecular Weight248.69 g/mol
Exact Mass247.99
IUPAC Name(2-chlorosulfonyl-4-methylphenyl) acetate
SMILESCC(=O)Oc1ccc(C)cc1S(=O)(=O)Cl
InChIInChI=1S/C9H9ClO4S/c1-6-3-4-8(14-7(2)11)9(5-6)15(10,12)13/h3-5H,1-2H3
InChIKeyZHRJTRIFXMNICW-UHFFFAOYSA-N
XLogP1.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-acetyloxy-4-chlorosulfonyl-5-methylphenyl) acetate
CID 165346424
2-acetyloxy-4-methylbenzenesulfonic acid
CID 19387707
2-[2-(dimethylamino)-2-oxoethoxy]-5-methylbenzenesulfonyl chloride
CID 82910026
5-methyl-2-(2-methylbutoxy)benzenesulfonyl chloride
CID 78986414
2-[(3,5-dimethylphenyl)methoxy]-5-methylbenzenesulfonyl chloride
CID 61028881
2-[(E)-but-2-enoxy]-5-methylbenzenesulfonyl chloride
CID 82909624
2-cycloheptyloxy-5-methylbenzenesulfonyl chloride
CID 82926228
2-heptoxy-5-methylbenzenesulfonyl chloride
CID 43129113
5-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82911896
5-methyl-2-(2-oxo-2-piperidin-1-ylethoxy)benzenesulfonyl chloride
CID 82911716
2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-5-methylbenzenesulfonyl chloride
CID 82909707
5-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzenesulfonyl chloride
CID 82911879

Frequently Asked Questions

What is the IUPAC name of (2-chlorosulfonyl-4-methylphenyl) acetate?
The IUPAC name of (2-chlorosulfonyl-4-methylphenyl) acetate (CID 55279906) is (2-chlorosulfonyl-4-methylphenyl) acetate.
What is the SMILES notation for (2-chlorosulfonyl-4-methylphenyl) acetate?
The canonical SMILES for (2-chlorosulfonyl-4-methylphenyl) acetate is CC(=O)Oc1ccc(C)cc1S(=O)(=O)Cl.
What is the InChIKey of (2-chlorosulfonyl-4-methylphenyl) acetate?
The InChIKey is ZHRJTRIFXMNICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4S/c1-6-3-4-8(14-7(2)11)9(5-6)15(10,12)13/h3-5H,1-2H3.
What are the key properties of (2-chlorosulfonyl-4-methylphenyl) acetate?
(2-chlorosulfonyl-4-methylphenyl) acetate has a molecular weight of 248.69 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorosulfonyl-4-methylphenyl) acetate is sourced from PubChem (CID 55279906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).