2-[(3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)sulfonylamino]benzoic acid

C18H11NO5S2 — CID 7573740

IUPAC2-[(3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)sulfonylamino]benzoic acid
SMILESO=C(O)c1ccccc1NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)S2
InChIInChI=1S/C18H11NO5S2/c20-17(21)10-4-1-2-7-13(10)19-26(23,24)15-9-8-14-16-11(15)5-3-6-12(16)18(22)25-14/h1-9,19H,(H,20,21)
InChIKeyWEJGYGJTWBMRQL-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.58
Rot. Bonds4

About 2-[(3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)sulfonylamino]benzoic acid

2-[(3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)sulfonylamino]benzoic acid (PubChem CID 7573740) has the molecular formula C18H11NO5S2 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[(3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[(3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)sulfonylamino]benzoic acid
PubChem CID7573740
Molecular FormulaC18H11NO5S2
Molecular Weight385.42 g/mol
Exact Mass385.01
IUPAC Name2-[(3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)sulfonylamino]benzoic acid
SMILESO=C(O)c1ccccc1NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)S2
InChIInChI=1S/C18H11NO5S2/c20-17(21)10-4-1-2-7-13(10)19-26(23,24)15-9-8-14-16-11(15)5-3-6-12(16)18(22)25-14/h1-9,19H,(H,20,21)
InChIKeyWEJGYGJTWBMRQL-UHFFFAOYSA-N
XLogP3.58
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[(3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)sulfonylamino]benzoic acid (CID 7573740) is 2-[(3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[(3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[(3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)sulfonylamino]benzoic acid is O=C(O)c1ccccc1NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)S2.
What is the InChIKey of 2-[(3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)sulfonylamino]benzoic acid?
The InChIKey is WEJGYGJTWBMRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO5S2/c20-17(21)10-4-1-2-7-13(10)19-26(23,24)15-9-8-14-16-11(15)5-3-6-12(16)18(22)25-14/h1-9,19H,(H,20,21).
What are the key properties of 2-[(3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)sulfonylamino]benzoic acid?
2-[(3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)sulfonylamino]benzoic acid has a molecular weight of 385.42 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 7573740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).