2-(7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carbonylamino)ethanesulfonic acid

C9H9NO5S — CID 134285773

IUPAC2-(7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carbonylamino)ethanesulfonic acid
SMILESO=C(NCCS(=O)(=O)O)c1cc2ccc1o2
InChIInChI=1S/C9H9NO5S/c11-9(10-3-4-16(12,13)14)7-5-6-1-2-8(7)15-6/h1-2,5H,3-4H2,(H,10,11)(H,12,13,14)
InChIKeyHWJWIBYJKCLNMD-UHFFFAOYSA-N
MW243.24 g/mol
LogP0.49
Rot. Bonds4

About 2-(7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carbonylamino)ethanesulfonic acid

2-(7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carbonylamino)ethanesulfonic acid (PubChem CID 134285773) has the molecular formula C9H9NO5S and a molecular weight of 243.24 g/mol. Its IUPAC name is 2-(7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carbonylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carbonylamino)ethanesulfonic acid
PubChem CID134285773
Molecular FormulaC9H9NO5S
Molecular Weight243.24 g/mol
Exact Mass243.02
IUPAC Name2-(7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carbonylamino)ethanesulfonic acid
SMILESO=C(NCCS(=O)(=O)O)c1cc2ccc1o2
InChIInChI=1S/C9H9NO5S/c11-9(10-3-4-16(12,13)14)7-5-6-1-2-8(7)15-6/h1-2,5H,3-4H2,(H,10,11)(H,12,13,14)
InChIKeyHWJWIBYJKCLNMD-UHFFFAOYSA-N
XLogP0.49
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chloro-4-iodobenzoyl)amino]ethanesulfonic acid
CID 159492344
8-(2-sulfoethylcarbamoyl)naphthalene-1-carboxylic acid
CID 87260631
2-[(2-formylbenzoyl)amino]ethanesulfonic acid
CID 173328045
2-[[2-(tribromomethylsulfonyl)benzoyl]amino]ethanesulfonic acid
CID 23386760
2-[(3-hydroxybenzoyl)amino]ethanesulfonic acid
CID 155758744
2-[(4-ethylbenzoyl)amino]ethanesulfonic acid
CID 90066946
2-[(4-formylbenzoyl)amino]ethanesulfonic acid
CID 15250596
2-[[2,3,3-trimethyl-4-(2-sulfoethylcarbamoyl)indole-6-carbonyl]amino]ethanesulfonic acid
CID 87075161
3-[[3-(3-sulfopropylcarbamoyl)benzoyl]amino]propane-1-sulfonic acid
CID 59745137
2-(carboxyamino)ethanesulfonic acid
CID 22476560
6-bromo-N-(2-sulfamoylethyl)-2H-benzotriazole-4-carboxamide
CID 166184919
2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)benzoyl]amino]ethanesulfonic acid
CID 147838765

Frequently Asked Questions

What is the IUPAC name of 2-(7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carbonylamino)ethanesulfonic acid?
The IUPAC name of 2-(7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carbonylamino)ethanesulfonic acid (CID 134285773) is 2-(7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carbonylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carbonylamino)ethanesulfonic acid?
The canonical SMILES for 2-(7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carbonylamino)ethanesulfonic acid is O=C(NCCS(=O)(=O)O)c1cc2ccc1o2.
What is the InChIKey of 2-(7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carbonylamino)ethanesulfonic acid?
The InChIKey is HWJWIBYJKCLNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5S/c11-9(10-3-4-16(12,13)14)7-5-6-1-2-8(7)15-6/h1-2,5H,3-4H2,(H,10,11)(H,12,13,14).
What are the key properties of 2-(7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carbonylamino)ethanesulfonic acid?
2-(7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carbonylamino)ethanesulfonic acid has a molecular weight of 243.24 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carbonylamino)ethanesulfonic acid is sourced from PubChem (CID 134285773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).