(4-chlorosulfonylphenyl)methyl acetate

C9H9ClO4S — CID 55279343

IUPAC(4-chlorosulfonylphenyl)methyl acetate
SMILESCC(=O)OCc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C9H9ClO4S/c1-7(11)14-6-8-2-4-9(5-3-8)15(10,12)13/h2-5H,6H2,1H3
InChIKeyDVIPTSSKJNMPNU-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.68
Rot. Bonds3

About (4-chlorosulfonylphenyl)methyl acetate

(4-chlorosulfonylphenyl)methyl acetate (PubChem CID 55279343) has the molecular formula C9H9ClO4S and a molecular weight of 248.69 g/mol. Its IUPAC name is (4-chlorosulfonylphenyl)methyl acetate.

Molecular Properties

Compound Name(4-chlorosulfonylphenyl)methyl acetate
PubChem CID55279343
Molecular FormulaC9H9ClO4S
Molecular Weight248.69 g/mol
Exact Mass247.99
IUPAC Name(4-chlorosulfonylphenyl)methyl acetate
SMILESCC(=O)OCc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C9H9ClO4S/c1-7(11)14-6-8-2-4-9(5-3-8)15(10,12)13/h2-5H,6H2,1H3
InChIKeyDVIPTSSKJNMPNU-UHFFFAOYSA-N
XLogP1.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chlorosulfonylphenyl)methyl acetate?
The IUPAC name of (4-chlorosulfonylphenyl)methyl acetate (CID 55279343) is (4-chlorosulfonylphenyl)methyl acetate.
What is the SMILES notation for (4-chlorosulfonylphenyl)methyl acetate?
The canonical SMILES for (4-chlorosulfonylphenyl)methyl acetate is CC(=O)OCc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of (4-chlorosulfonylphenyl)methyl acetate?
The InChIKey is DVIPTSSKJNMPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4S/c1-7(11)14-6-8-2-4-9(5-3-8)15(10,12)13/h2-5H,6H2,1H3.
What are the key properties of (4-chlorosulfonylphenyl)methyl acetate?
(4-chlorosulfonylphenyl)methyl acetate has a molecular weight of 248.69 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorosulfonylphenyl)methyl acetate is sourced from PubChem (CID 55279343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).