(2-oxo-1,3-benzoxathiol-6-yl) 4-octoxybenzoate

C22H24O5S — CID 86058456

IUPAC(2-oxo-1,3-benzoxathiol-6-yl) 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc3sc(=O)oc3c2)cc1
InChIInChI=1S/C22H24O5S/c1-2-3-4-5-6-7-14-25-17-10-8-16(9-11-17)21(23)26-18-12-13-20-19(15-18)27-22(24)28-20/h8-13,15H,2-7,14H2,1H3
InChIKeyONIJGIUNBCCLKY-UHFFFAOYSA-N
MW400.50 g/mol
LogP5.81
Rot. Bonds10

About (2-oxo-1,3-benzoxathiol-6-yl) 4-octoxybenzoate

(2-oxo-1,3-benzoxathiol-6-yl) 4-octoxybenzoate (PubChem CID 86058456) has the molecular formula C22H24O5S and a molecular weight of 400.50 g/mol. Its IUPAC name is (2-oxo-1,3-benzoxathiol-6-yl) 4-octoxybenzoate.

Molecular Properties

Compound Name(2-oxo-1,3-benzoxathiol-6-yl) 4-octoxybenzoate
PubChem CID86058456
Molecular FormulaC22H24O5S
Molecular Weight400.50 g/mol
Exact Mass400.13
IUPAC Name(2-oxo-1,3-benzoxathiol-6-yl) 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc3sc(=O)oc3c2)cc1
InChIInChI=1S/C22H24O5S/c1-2-3-4-5-6-7-14-25-17-10-8-16(9-11-17)21(23)26-18-12-13-20-19(15-18)27-22(24)28-20/h8-13,15H,2-7,14H2,1H3
InChIKeyONIJGIUNBCCLKY-UHFFFAOYSA-N
XLogP5.81
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-oxo-1,3-benzoxathiol-6-yl) 4-octoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(2-oxochromen-6-yl) 4-hexoxybenzoate
CID 101271513
(2-oxochromen-6-yl) 4-decoxybenzoate
CID 101364816
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,3-benzoxathiol-6-yl) 4-octoxybenzoate?
The IUPAC name of (2-oxo-1,3-benzoxathiol-6-yl) 4-octoxybenzoate (CID 86058456) is (2-oxo-1,3-benzoxathiol-6-yl) 4-octoxybenzoate.
What is the SMILES notation for (2-oxo-1,3-benzoxathiol-6-yl) 4-octoxybenzoate?
The canonical SMILES for (2-oxo-1,3-benzoxathiol-6-yl) 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc3sc(=O)oc3c2)cc1.
What is the InChIKey of (2-oxo-1,3-benzoxathiol-6-yl) 4-octoxybenzoate?
The InChIKey is ONIJGIUNBCCLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O5S/c1-2-3-4-5-6-7-14-25-17-10-8-16(9-11-17)21(23)26-18-12-13-20-19(15-18)27-22(24)28-20/h8-13,15H,2-7,14H2,1H3.
What are the key properties of (2-oxo-1,3-benzoxathiol-6-yl) 4-octoxybenzoate?
(2-oxo-1,3-benzoxathiol-6-yl) 4-octoxybenzoate has a molecular weight of 400.50 g/mol, XLogP of 5.81, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-benzoxathiol-6-yl) 4-octoxybenzoate is sourced from PubChem (CID 86058456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).