propan-2-yl 2,5-dichlorobenzenesulfonate

C9H10Cl2O3S — CID 87077321

IUPACpropan-2-yl 2,5-dichlorobenzenesulfonate
SMILESCC(C)OS(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C9H10Cl2O3S/c1-6(2)14-15(12,13)9-5-7(10)3-4-8(9)11/h3-6H,1-2H3
InChIKeyXVGARJFXKBDLSU-UHFFFAOYSA-N
MW269.15 g/mol
LogP3.11
Rot. Bonds3

About propan-2-yl 2,5-dichlorobenzenesulfonate

propan-2-yl 2,5-dichlorobenzenesulfonate (PubChem CID 87077321) has the molecular formula C9H10Cl2O3S and a molecular weight of 269.15 g/mol. Its IUPAC name is propan-2-yl 2,5-dichlorobenzenesulfonate.

Molecular Properties

Compound Namepropan-2-yl 2,5-dichlorobenzenesulfonate
PubChem CID87077321
Molecular FormulaC9H10Cl2O3S
Molecular Weight269.15 g/mol
Exact Mass267.97
IUPAC Namepropan-2-yl 2,5-dichlorobenzenesulfonate
SMILESCC(C)OS(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C9H10Cl2O3S/c1-6(2)14-15(12,13)9-5-7(10)3-4-8(9)11/h3-6H,1-2H3
InChIKeyXVGARJFXKBDLSU-UHFFFAOYSA-N
XLogP3.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.15
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-(2-chlorophenyl)-2-(2,5-dichlorophenyl)sulfonyloxyacetate
CID 87948366
propan-2-yl 2-fluoro-4-methylbenzenesulfonate
CID 174600563
(2-ethoxyphenyl) 2,5-dichlorobenzenesulfonate
CID 26948914
[(2S)-oxolan-2-yl]methyl 2-(2,5-dichlorophenyl)sulfonyloxypropanoate
CID 88611367
2,5-dichloro-N-[(2S)-1-methoxypropan-2-yl]benzenesulfonamide
CID 670298
2-(2,5-dichlorophenyl)sulfonyl-1-phenylpropan-1-one
CID 64644275
(3-hydroxy-5-methylphenyl) 2,5-dichlorobenzenesulfonate
CID 11045855
barium(2+);2,5-dichlorobenzenesulfonic acid;hydride
CID 173437131
CID 87064436
CID 87064436
2,5-dichloro-N-(2,5-dichlorophenyl)sulfonylbenzenesulfonamide
CID 121010955
cyclohexyl 2,5-dichlorobenzenesulfonate
CID 87077276
2,5-dichloro-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide
CID 22201161

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,5-dichlorobenzenesulfonate?
The IUPAC name of propan-2-yl 2,5-dichlorobenzenesulfonate (CID 87077321) is propan-2-yl 2,5-dichlorobenzenesulfonate.
What is the SMILES notation for propan-2-yl 2,5-dichlorobenzenesulfonate?
The canonical SMILES for propan-2-yl 2,5-dichlorobenzenesulfonate is CC(C)OS(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of propan-2-yl 2,5-dichlorobenzenesulfonate?
The InChIKey is XVGARJFXKBDLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2O3S/c1-6(2)14-15(12,13)9-5-7(10)3-4-8(9)11/h3-6H,1-2H3.
What are the key properties of propan-2-yl 2,5-dichlorobenzenesulfonate?
propan-2-yl 2,5-dichlorobenzenesulfonate has a molecular weight of 269.15 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,5-dichlorobenzenesulfonate is sourced from PubChem (CID 87077321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).