(4-acetylphenyl) 2-chloroethanesulfonate

C10H11ClO4S — CID 13193326

IUPAC(4-acetylphenyl) 2-chloroethanesulfonate
SMILESCC(=O)c1ccc(OS(=O)(=O)CCCl)cc1
InChIInChI=1S/C10H11ClO4S/c1-8(12)9-2-4-10(5-3-9)15-16(13,14)7-6-11/h2-5H,6-7H2,1H3
InChIKeySECDLQIJZWNIDR-UHFFFAOYSA-N
MW262.71 g/mol
LogP1.84
Rot. Bonds5

About (4-acetylphenyl) 2-chloroethanesulfonate

(4-acetylphenyl) 2-chloroethanesulfonate (PubChem CID 13193326) has the molecular formula C10H11ClO4S and a molecular weight of 262.71 g/mol. Its IUPAC name is (4-acetylphenyl) 2-chloroethanesulfonate.

Molecular Properties

Compound Name(4-acetylphenyl) 2-chloroethanesulfonate
PubChem CID13193326
Molecular FormulaC10H11ClO4S
Molecular Weight262.71 g/mol
Exact Mass262.01
IUPAC Name(4-acetylphenyl) 2-chloroethanesulfonate
SMILESCC(=O)c1ccc(OS(=O)(=O)CCCl)cc1
InChIInChI=1S/C10H11ClO4S/c1-8(12)9-2-4-10(5-3-9)15-16(13,14)7-6-11/h2-5H,6-7H2,1H3
InChIKeySECDLQIJZWNIDR-UHFFFAOYSA-N
XLogP1.84
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.71
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl) 2-chloroethanesulfonate
CID 13193323
(4-carbamoylphenyl) chloromethanesulfonate
CID 15611750
potassium (4-acetylphenyl) sulfate
CID 23679874
(4-acetylphenyl) 3,3-difluoro-2,2-dimethylpropane-1-sulfonate
CID 138015274
(4-acetylphenyl) 2,6-dichlorobenzenesulfonate
CID 26946032
1-[4-(iodomethoxy)phenyl]ethanone
CID 118233287
1-[4-(methylsulfonylmethoxy)phenyl]ethanone
CID 175083544
methyl N-(4-acetylphenoxy)sulfonylcarbamate
CID 100917262
methanesulfonic acid;1-[4-(4-methylphenoxy)phenyl]ethanone
CID 90969067
methanesulfonic acid;bis(1-[4-[4-(4-methylphenoxy)phenoxy]phenyl]ethanone)
CID 158564217
methyl 4-[(4-methoxycarbonylphenoxy)sulfonylmethylsulfonyloxy]benzoate
CID 91711137
4-(4-acetylphenoxy)benzoic acid
CID 60723234

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 2-chloroethanesulfonate?
The IUPAC name of (4-acetylphenyl) 2-chloroethanesulfonate (CID 13193326) is (4-acetylphenyl) 2-chloroethanesulfonate.
What is the SMILES notation for (4-acetylphenyl) 2-chloroethanesulfonate?
The canonical SMILES for (4-acetylphenyl) 2-chloroethanesulfonate is CC(=O)c1ccc(OS(=O)(=O)CCCl)cc1.
What is the InChIKey of (4-acetylphenyl) 2-chloroethanesulfonate?
The InChIKey is SECDLQIJZWNIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO4S/c1-8(12)9-2-4-10(5-3-9)15-16(13,14)7-6-11/h2-5H,6-7H2,1H3.
What are the key properties of (4-acetylphenyl) 2-chloroethanesulfonate?
(4-acetylphenyl) 2-chloroethanesulfonate has a molecular weight of 262.71 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 2-chloroethanesulfonate is sourced from PubChem (CID 13193326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).