(4-chlorophenyl) 1-chloro-2-methylpropane-1-sulfonate

C10H12Cl2O3S — CID 13193340

IUPAC(4-chlorophenyl) 1-chloro-2-methylpropane-1-sulfonate
SMILESCC(C)C(Cl)S(=O)(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C10H12Cl2O3S/c1-7(2)10(12)16(13,14)15-9-5-3-8(11)4-6-9/h3-7,10H,1-2H3
InChIKeyCMGUMLCDRLFWJN-UHFFFAOYSA-N
MW283.18 g/mol
LogP3.27
Rot. Bonds4

About (4-chlorophenyl) 1-chloro-2-methylpropane-1-sulfonate

(4-chlorophenyl) 1-chloro-2-methylpropane-1-sulfonate (PubChem CID 13193340) has the molecular formula C10H12Cl2O3S and a molecular weight of 283.18 g/mol. Its IUPAC name is (4-chlorophenyl) 1-chloro-2-methylpropane-1-sulfonate.

Molecular Properties

Compound Name(4-chlorophenyl) 1-chloro-2-methylpropane-1-sulfonate
PubChem CID13193340
Molecular FormulaC10H12Cl2O3S
Molecular Weight283.18 g/mol
Exact Mass281.99
IUPAC Name(4-chlorophenyl) 1-chloro-2-methylpropane-1-sulfonate
SMILESCC(C)C(Cl)S(=O)(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C10H12Cl2O3S/c1-7(2)10(12)16(13,14)15-9-5-3-8(11)4-6-9/h3-7,10H,1-2H3
InChIKeyCMGUMLCDRLFWJN-UHFFFAOYSA-N
XLogP3.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.18
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 1-chloro-2-methylpropane-1-sulfonate?
The IUPAC name of (4-chlorophenyl) 1-chloro-2-methylpropane-1-sulfonate (CID 13193340) is (4-chlorophenyl) 1-chloro-2-methylpropane-1-sulfonate.
What is the SMILES notation for (4-chlorophenyl) 1-chloro-2-methylpropane-1-sulfonate?
The canonical SMILES for (4-chlorophenyl) 1-chloro-2-methylpropane-1-sulfonate is CC(C)C(Cl)S(=O)(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) 1-chloro-2-methylpropane-1-sulfonate?
The InChIKey is CMGUMLCDRLFWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2O3S/c1-7(2)10(12)16(13,14)15-9-5-3-8(11)4-6-9/h3-7,10H,1-2H3.
What are the key properties of (4-chlorophenyl) 1-chloro-2-methylpropane-1-sulfonate?
(4-chlorophenyl) 1-chloro-2-methylpropane-1-sulfonate has a molecular weight of 283.18 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 1-chloro-2-methylpropane-1-sulfonate is sourced from PubChem (CID 13193340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).