propyl 5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-carboxylate

C12H13ClO5S — CID 65398834

IUPACpropyl 5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCCCOC(=O)C1Cc2cc(S(=O)(=O)Cl)ccc2O1
InChIInChI=1S/C12H13ClO5S/c1-2-5-17-12(14)11-7-8-6-9(19(13,15)16)3-4-10(8)18-11/h3-4,6,11H,2,5,7H2,1H3
InChIKeyRUFRXWJUWFNENN-UHFFFAOYSA-N
MW304.75 g/mol
LogP1.87
Rot. Bonds4

About propyl 5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-carboxylate

propyl 5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-carboxylate (PubChem CID 65398834) has the molecular formula C12H13ClO5S and a molecular weight of 304.75 g/mol. Its IUPAC name is propyl 5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namepropyl 5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-carboxylate
PubChem CID65398834
Molecular FormulaC12H13ClO5S
Molecular Weight304.75 g/mol
Exact Mass304.02
IUPAC Namepropyl 5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCCCOC(=O)C1Cc2cc(S(=O)(=O)Cl)ccc2O1
InChIInChI=1S/C12H13ClO5S/c1-2-5-17-12(14)11-7-8-6-9(19(13,15)16)3-4-10(8)18-11/h3-4,6,11H,2,5,7H2,1H3
InChIKeyRUFRXWJUWFNENN-UHFFFAOYSA-N
XLogP1.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl 5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of propyl 5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-carboxylate (CID 65398834) is propyl 5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for propyl 5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for propyl 5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-carboxylate is CCCOC(=O)C1Cc2cc(S(=O)(=O)Cl)ccc2O1.
What is the InChIKey of propyl 5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is RUFRXWJUWFNENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO5S/c1-2-5-17-12(14)11-7-8-6-9(19(13,15)16)3-4-10(8)18-11/h3-4,6,11H,2,5,7H2,1H3.
What are the key properties of propyl 5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-carboxylate?
propyl 5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 304.75 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 65398834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).