(4-chlorosulfonylphenyl) 2,2-dimethylpropanoate

C11H13ClO4S — CID 11011277

IUPAC(4-chlorosulfonylphenyl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C11H13ClO4S/c1-11(2,3)10(13)16-8-4-6-9(7-5-8)17(12,14)15/h4-7H,1-3H3
InChIKeyBSRSTUAZWZWGRT-UHFFFAOYSA-N
MW276.74 g/mol
LogP2.57
Rot. Bonds2

About (4-chlorosulfonylphenyl) 2,2-dimethylpropanoate

(4-chlorosulfonylphenyl) 2,2-dimethylpropanoate (PubChem CID 11011277) has the molecular formula C11H13ClO4S and a molecular weight of 276.74 g/mol. Its IUPAC name is (4-chlorosulfonylphenyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-chlorosulfonylphenyl) 2,2-dimethylpropanoate
PubChem CID11011277
Molecular FormulaC11H13ClO4S
Molecular Weight276.74 g/mol
Exact Mass276.02
IUPAC Name(4-chlorosulfonylphenyl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C11H13ClO4S/c1-11(2,3)10(13)16-8-4-6-9(7-5-8)17(12,14)15/h4-7H,1-3H3
InChIKeyBSRSTUAZWZWGRT-UHFFFAOYSA-N
XLogP2.57
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.74
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chlorosulfonylphenyl) 2,2-dimethylpropanoate?
The IUPAC name of (4-chlorosulfonylphenyl) 2,2-dimethylpropanoate (CID 11011277) is (4-chlorosulfonylphenyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (4-chlorosulfonylphenyl) 2,2-dimethylpropanoate?
The canonical SMILES for (4-chlorosulfonylphenyl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of (4-chlorosulfonylphenyl) 2,2-dimethylpropanoate?
The InChIKey is BSRSTUAZWZWGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4S/c1-11(2,3)10(13)16-8-4-6-9(7-5-8)17(12,14)15/h4-7H,1-3H3.
What are the key properties of (4-chlorosulfonylphenyl) 2,2-dimethylpropanoate?
(4-chlorosulfonylphenyl) 2,2-dimethylpropanoate has a molecular weight of 276.74 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorosulfonylphenyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 11011277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).