(2-acetyloxy-4-chlorosulfonyl-5-methylphenyl) acetate

C11H11ClO6S — CID 165346424

IUPAC(2-acetyloxy-4-chlorosulfonyl-5-methylphenyl) acetate
SMILESCC(=O)Oc1cc(C)c(S(=O)(=O)Cl)cc1OC(C)=O
InChIInChI=1S/C11H11ClO6S/c1-6-4-9(17-7(2)13)10(18-8(3)14)5-11(6)19(12,15)16/h4-5H,1-3H3
InChIKeyNERRMKAUONQSRB-UHFFFAOYSA-N
MW306.72 g/mol
LogP1.77
Rot. Bonds3

About (2-acetyloxy-4-chlorosulfonyl-5-methylphenyl) acetate

(2-acetyloxy-4-chlorosulfonyl-5-methylphenyl) acetate (PubChem CID 165346424) has the molecular formula C11H11ClO6S and a molecular weight of 306.72 g/mol. Its IUPAC name is (2-acetyloxy-4-chlorosulfonyl-5-methylphenyl) acetate.

Molecular Properties

Compound Name(2-acetyloxy-4-chlorosulfonyl-5-methylphenyl) acetate
PubChem CID165346424
Molecular FormulaC11H11ClO6S
Molecular Weight306.72 g/mol
Exact Mass306.00
IUPAC Name(2-acetyloxy-4-chlorosulfonyl-5-methylphenyl) acetate
SMILESCC(=O)Oc1cc(C)c(S(=O)(=O)Cl)cc1OC(C)=O
InChIInChI=1S/C11H11ClO6S/c1-6-4-9(17-7(2)13)10(18-8(3)14)5-11(6)19(12,15)16/h4-5H,1-3H3
InChIKeyNERRMKAUONQSRB-UHFFFAOYSA-N
XLogP1.77
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2-acetyloxy-4-chlorosulfonyl-5-methylphenyl) acetate?
The IUPAC name of (2-acetyloxy-4-chlorosulfonyl-5-methylphenyl) acetate (CID 165346424) is (2-acetyloxy-4-chlorosulfonyl-5-methylphenyl) acetate.
What is the SMILES notation for (2-acetyloxy-4-chlorosulfonyl-5-methylphenyl) acetate?
The canonical SMILES for (2-acetyloxy-4-chlorosulfonyl-5-methylphenyl) acetate is CC(=O)Oc1cc(C)c(S(=O)(=O)Cl)cc1OC(C)=O.
What is the InChIKey of (2-acetyloxy-4-chlorosulfonyl-5-methylphenyl) acetate?
The InChIKey is NERRMKAUONQSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO6S/c1-6-4-9(17-7(2)13)10(18-8(3)14)5-11(6)19(12,15)16/h4-5H,1-3H3.
What are the key properties of (2-acetyloxy-4-chlorosulfonyl-5-methylphenyl) acetate?
(2-acetyloxy-4-chlorosulfonyl-5-methylphenyl) acetate has a molecular weight of 306.72 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-4-chlorosulfonyl-5-methylphenyl) acetate is sourced from PubChem (CID 165346424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).