2-chloroethyl (2-oxo-1,3-benzoxathiol-6-yl) carbonate

C10H7ClO5S — CID 4589301

IUPAC2-chloroethyl (2-oxo-1,3-benzoxathiol-6-yl) carbonate
SMILESO=C(OCCCl)Oc1ccc2sc(=O)oc2c1
InChIInChI=1S/C10H7ClO5S/c11-3-4-14-9(12)15-6-1-2-8-7(5-6)16-10(13)17-8/h1-2,5H,3-4H2
InChIKeyQJBNJZAVTOCVTA-UHFFFAOYSA-N
MW274.68 g/mol
LogP2.61
Rot. Bonds3

About 2-chloroethyl (2-oxo-1,3-benzoxathiol-6-yl) carbonate

2-chloroethyl (2-oxo-1,3-benzoxathiol-6-yl) carbonate (PubChem CID 4589301) has the molecular formula C10H7ClO5S and a molecular weight of 274.68 g/mol. Its IUPAC name is 2-chloroethyl (2-oxo-1,3-benzoxathiol-6-yl) carbonate.

Molecular Properties

Compound Name2-chloroethyl (2-oxo-1,3-benzoxathiol-6-yl) carbonate
PubChem CID4589301
Molecular FormulaC10H7ClO5S
Molecular Weight274.68 g/mol
Exact Mass273.97
IUPAC Name2-chloroethyl (2-oxo-1,3-benzoxathiol-6-yl) carbonate
SMILESO=C(OCCCl)Oc1ccc2sc(=O)oc2c1
InChIInChI=1S/C10H7ClO5S/c11-3-4-14-9(12)15-6-1-2-8-7(5-6)16-10(13)17-8/h1-2,5H,3-4H2
InChIKeyQJBNJZAVTOCVTA-UHFFFAOYSA-N
XLogP2.61
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.68
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl (2-oxo-1,3-benzoxathiol-6-yl) carbonate?
The IUPAC name of 2-chloroethyl (2-oxo-1,3-benzoxathiol-6-yl) carbonate (CID 4589301) is 2-chloroethyl (2-oxo-1,3-benzoxathiol-6-yl) carbonate.
What is the SMILES notation for 2-chloroethyl (2-oxo-1,3-benzoxathiol-6-yl) carbonate?
The canonical SMILES for 2-chloroethyl (2-oxo-1,3-benzoxathiol-6-yl) carbonate is O=C(OCCCl)Oc1ccc2sc(=O)oc2c1.
What is the InChIKey of 2-chloroethyl (2-oxo-1,3-benzoxathiol-6-yl) carbonate?
The InChIKey is QJBNJZAVTOCVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO5S/c11-3-4-14-9(12)15-6-1-2-8-7(5-6)16-10(13)17-8/h1-2,5H,3-4H2.
What are the key properties of 2-chloroethyl (2-oxo-1,3-benzoxathiol-6-yl) carbonate?
2-chloroethyl (2-oxo-1,3-benzoxathiol-6-yl) carbonate has a molecular weight of 274.68 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl (2-oxo-1,3-benzoxathiol-6-yl) carbonate is sourced from PubChem (CID 4589301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).