amino(benzoyloxy)methanesulfonic acid

C8H9NO5S — CID 174309233

IUPACamino(benzoyloxy)methanesulfonic acid
SMILESNC(OC(=O)c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C8H9NO5S/c9-8(15(11,12)13)14-7(10)6-4-2-1-3-5-6/h1-5,8H,9H2,(H,11,12,13)
InChIKeyIXVZVONFEWLUER-UHFFFAOYSA-N
MW231.23 g/mol
LogP-0.03
Rot. Bonds3

About amino(benzoyloxy)methanesulfonic acid

amino(benzoyloxy)methanesulfonic acid (PubChem CID 174309233) has the molecular formula C8H9NO5S and a molecular weight of 231.23 g/mol. Its IUPAC name is amino(benzoyloxy)methanesulfonic acid.

Molecular Properties

Compound Nameamino(benzoyloxy)methanesulfonic acid
PubChem CID174309233
Molecular FormulaC8H9NO5S
Molecular Weight231.23 g/mol
Exact Mass231.02
IUPAC Nameamino(benzoyloxy)methanesulfonic acid
SMILESNC(OC(=O)c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C8H9NO5S/c9-8(15(11,12)13)14-7(10)6-4-2-1-3-5-6/h1-5,8H,9H2,(H,11,12,13)
InChIKeyIXVZVONFEWLUER-UHFFFAOYSA-N
XLogP-0.03
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,5-dibenzoyloxypentane-2,4-disulfonic acid
CID 123963465
[hydroxy(phenyl)methyl] benzoate
CID 22715526
2-amino-3-benzoyloxybutanedioic acid
CID 10198923
1-aminopropyl benzoate;copper
CID 70588917
CID 159335487
CID 159335487
[(1S,2R)-2-amino-1-phenylpropyl] benzoate
CID 99718446
1,2,2-trichloroethyl benzoate
CID 67853900
2-benzoyloxy-2-chloroacetic acid
CID 173354746
alumane;azane;sulfo benzoate
CID 173410767
benzoic acid;sulfo hydrogen sulfate
CID 174783789
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[(1R)-2-methoxy-2-oxo-1-phenylethyl] benzoate
CID 11747638

Frequently Asked Questions

What is the IUPAC name of amino(benzoyloxy)methanesulfonic acid?
The IUPAC name of amino(benzoyloxy)methanesulfonic acid (CID 174309233) is amino(benzoyloxy)methanesulfonic acid.
What is the SMILES notation for amino(benzoyloxy)methanesulfonic acid?
The canonical SMILES for amino(benzoyloxy)methanesulfonic acid is NC(OC(=O)c1ccccc1)S(=O)(=O)O.
What is the InChIKey of amino(benzoyloxy)methanesulfonic acid?
The InChIKey is IXVZVONFEWLUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5S/c9-8(15(11,12)13)14-7(10)6-4-2-1-3-5-6/h1-5,8H,9H2,(H,11,12,13).
What are the key properties of amino(benzoyloxy)methanesulfonic acid?
amino(benzoyloxy)methanesulfonic acid has a molecular weight of 231.23 g/mol, XLogP of -0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino(benzoyloxy)methanesulfonic acid is sourced from PubChem (CID 174309233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).