(2-acetyloxy-3-chlorosulfonylphenyl)methyl acetate

C11H11ClO6S — CID 91006172

IUPAC(2-acetyloxy-3-chlorosulfonylphenyl)methyl acetate
SMILESCC(=O)OCc1cccc(S(=O)(=O)Cl)c1OC(C)=O
InChIInChI=1S/C11H11ClO6S/c1-7(13)17-6-9-4-3-5-10(19(12,15)16)11(9)18-8(2)14/h3-5H,6H2,1-2H3
InChIKeyFEJZGNCJDQEWAM-UHFFFAOYSA-N
MW306.72 g/mol
LogP1.60
Rot. Bonds4

About (2-acetyloxy-3-chlorosulfonylphenyl)methyl acetate

(2-acetyloxy-3-chlorosulfonylphenyl)methyl acetate (PubChem CID 91006172) has the molecular formula C11H11ClO6S and a molecular weight of 306.72 g/mol. Its IUPAC name is (2-acetyloxy-3-chlorosulfonylphenyl)methyl acetate.

Molecular Properties

Compound Name(2-acetyloxy-3-chlorosulfonylphenyl)methyl acetate
PubChem CID91006172
Molecular FormulaC11H11ClO6S
Molecular Weight306.72 g/mol
Exact Mass306.00
IUPAC Name(2-acetyloxy-3-chlorosulfonylphenyl)methyl acetate
SMILESCC(=O)OCc1cccc(S(=O)(=O)Cl)c1OC(C)=O
InChIInChI=1S/C11H11ClO6S/c1-7(13)17-6-9-4-3-5-10(19(12,15)16)11(9)18-8(2)14/h3-5H,6H2,1-2H3
InChIKeyFEJZGNCJDQEWAM-UHFFFAOYSA-N
XLogP1.60
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Coumarin-6-sulfonyl chloride
CID 2735833
Sulfimarin
CID 53316704
4-Ethoxy-3-methylbenzenesulfonyl chloride
CID 17389860
2-[4-(Chlorosulfonyl)-2-methylphenoxy]acetic acid
CID 18448407
2,3-Dihydro-1-benzofuran-7-sulfonyl chloride
CID 18616199
4-(2-Methoxyethoxy)-3-methylbenzene-1-sulfonyl chloride
CID 20119670
2-Methoxy-3-methylbenzene-1-sulfonyl chloride
CID 22000404
3,4-Dihydro-2H-1-benzopyran-8-sulfonyl chloride
CID 45594303
2-Methyl-2,3-dihydro-1-benzofuran-7-sulfonyl chloride
CID 83895355
8-Methylsulinylchromen-2-one
CID 163044455
Acetic acid, 2-(4-methylsulfophenoxy)-, sodium salt (1:1)
CID 23688960
Disodium;3-methyl-2-(2-methyl-6-sulfonatophenoxy)benzenesulfonate
CID 53471251

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-3-chlorosulfonylphenyl)methyl acetate?
The IUPAC name of (2-acetyloxy-3-chlorosulfonylphenyl)methyl acetate (CID 91006172) is (2-acetyloxy-3-chlorosulfonylphenyl)methyl acetate.
What is the SMILES notation for (2-acetyloxy-3-chlorosulfonylphenyl)methyl acetate?
The canonical SMILES for (2-acetyloxy-3-chlorosulfonylphenyl)methyl acetate is CC(=O)OCc1cccc(S(=O)(=O)Cl)c1OC(C)=O.
What is the InChIKey of (2-acetyloxy-3-chlorosulfonylphenyl)methyl acetate?
The InChIKey is FEJZGNCJDQEWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO6S/c1-7(13)17-6-9-4-3-5-10(19(12,15)16)11(9)18-8(2)14/h3-5H,6H2,1-2H3.
What are the key properties of (2-acetyloxy-3-chlorosulfonylphenyl)methyl acetate?
(2-acetyloxy-3-chlorosulfonylphenyl)methyl acetate has a molecular weight of 306.72 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-3-chlorosulfonylphenyl)methyl acetate is sourced from PubChem (CID 91006172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).