propan-2-yl 2-(6-chloro-3-chlorosulfonyl-2-methoxyphenyl)acetate

C12H14Cl2O5S — CID 174946779

IUPACpropan-2-yl 2-(6-chloro-3-chlorosulfonyl-2-methoxyphenyl)acetate
SMILESCOc1c(S(=O)(=O)Cl)ccc(Cl)c1CC(=O)OC(C)C
InChIInChI=1S/C12H14Cl2O5S/c1-7(2)19-11(15)6-8-9(13)4-5-10(12(8)18-3)20(14,16)17/h4-5,7H,6H2,1-3H3
InChIKeyOCXMGXXKYMZHAS-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.77
Rot. Bonds5

About propan-2-yl 2-(6-chloro-3-chlorosulfonyl-2-methoxyphenyl)acetate

propan-2-yl 2-(6-chloro-3-chlorosulfonyl-2-methoxyphenyl)acetate (PubChem CID 174946779) has the molecular formula C12H14Cl2O5S and a molecular weight of 341.21 g/mol. Its IUPAC name is propan-2-yl 2-(6-chloro-3-chlorosulfonyl-2-methoxyphenyl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(6-chloro-3-chlorosulfonyl-2-methoxyphenyl)acetate
PubChem CID174946779
Molecular FormulaC12H14Cl2O5S
Molecular Weight341.21 g/mol
Exact Mass339.99
IUPAC Namepropan-2-yl 2-(6-chloro-3-chlorosulfonyl-2-methoxyphenyl)acetate
SMILESCOc1c(S(=O)(=O)Cl)ccc(Cl)c1CC(=O)OC(C)C
InChIInChI=1S/C12H14Cl2O5S/c1-7(2)19-11(15)6-8-9(13)4-5-10(12(8)18-3)20(14,16)17/h4-5,7H,6H2,1-3H3
InChIKeyOCXMGXXKYMZHAS-UHFFFAOYSA-N
XLogP2.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(6-chloro-3-chlorosulfonyl-2-methoxyphenyl)acetate?
The IUPAC name of propan-2-yl 2-(6-chloro-3-chlorosulfonyl-2-methoxyphenyl)acetate (CID 174946779) is propan-2-yl 2-(6-chloro-3-chlorosulfonyl-2-methoxyphenyl)acetate.
What is the SMILES notation for propan-2-yl 2-(6-chloro-3-chlorosulfonyl-2-methoxyphenyl)acetate?
The canonical SMILES for propan-2-yl 2-(6-chloro-3-chlorosulfonyl-2-methoxyphenyl)acetate is COc1c(S(=O)(=O)Cl)ccc(Cl)c1CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(6-chloro-3-chlorosulfonyl-2-methoxyphenyl)acetate?
The InChIKey is OCXMGXXKYMZHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O5S/c1-7(2)19-11(15)6-8-9(13)4-5-10(12(8)18-3)20(14,16)17/h4-5,7H,6H2,1-3H3.
What are the key properties of propan-2-yl 2-(6-chloro-3-chlorosulfonyl-2-methoxyphenyl)acetate?
propan-2-yl 2-(6-chloro-3-chlorosulfonyl-2-methoxyphenyl)acetate has a molecular weight of 341.21 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(6-chloro-3-chlorosulfonyl-2-methoxyphenyl)acetate is sourced from PubChem (CID 174946779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).