6-aminooxy-5-sulfonylcyclohexa-1,3-diene-1-carboxylic acid

C7H7NO5S — CID 87845043

IUPAC6-aminooxy-5-sulfonylcyclohexa-1,3-diene-1-carboxylic acid
SMILESNOC1C(C(=O)O)=CC=CC1=S(=O)=O
InChIInChI=1S/C7H7NO5S/c8-13-6-4(7(9)10)2-1-3-5(6)14(11)12/h1-3,6H,8H2,(H,9,10)
InChIKeyFIRPVSWFGNTRJZ-UHFFFAOYSA-N
MW217.20 g/mol
LogP-1.12
Rot. Bonds2

About 6-aminooxy-5-sulfonylcyclohexa-1,3-diene-1-carboxylic acid

6-aminooxy-5-sulfonylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 87845043) has the molecular formula C7H7NO5S and a molecular weight of 217.20 g/mol. Its IUPAC name is 6-aminooxy-5-sulfonylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-aminooxy-5-sulfonylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID87845043
Molecular FormulaC7H7NO5S
Molecular Weight217.20 g/mol
Exact Mass217.00
IUPAC Name6-aminooxy-5-sulfonylcyclohexa-1,3-diene-1-carboxylic acid
SMILESNOC1C(C(=O)O)=CC=CC1=S(=O)=O
InChIInChI=1S/C7H7NO5S/c8-13-6-4(7(9)10)2-1-3-5(6)14(11)12/h1-3,6H,8H2,(H,9,10)
InChIKeyFIRPVSWFGNTRJZ-UHFFFAOYSA-N
XLogP-1.12
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-chloro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride
CID 88641364
6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid
CID 87282734
6-azido-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride
CID 154204884
2-phenyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid
CID 141113520
5-(oxomethylidene)-6-prop-2-enoxycyclohexa-1,3-diene-1-carboxylic acid
CID 176538948
CID 173064458
CID 173064458
5-(chloromethylidene)-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 154104018
5,5,6-triaminocyclohexa-1,3-diene-1-carboxylic acid
CID 141270377
6-sulfonylcyclohexa-2,4-dien-1-amine
CID 87974308
propan-2-yl 2-cyano-2-(6-sulfonylcyclohexa-2,4-dien-1-yl)acetate
CID 141444225
(5S,6S)-6-amino-5-(1-carboxyethoxy)cyclohexa-1,3-diene-1-carboxylic acid
CID 50990929
6-(4,5-dihydroimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid
CID 67913600

Frequently Asked Questions

What is the IUPAC name of 6-aminooxy-5-sulfonylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 6-aminooxy-5-sulfonylcyclohexa-1,3-diene-1-carboxylic acid (CID 87845043) is 6-aminooxy-5-sulfonylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 6-aminooxy-5-sulfonylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 6-aminooxy-5-sulfonylcyclohexa-1,3-diene-1-carboxylic acid is NOC1C(C(=O)O)=CC=CC1=S(=O)=O.
What is the InChIKey of 6-aminooxy-5-sulfonylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is FIRPVSWFGNTRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO5S/c8-13-6-4(7(9)10)2-1-3-5(6)14(11)12/h1-3,6H,8H2,(H,9,10).
What are the key properties of 6-aminooxy-5-sulfonylcyclohexa-1,3-diene-1-carboxylic acid?
6-aminooxy-5-sulfonylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 217.20 g/mol, XLogP of -1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminooxy-5-sulfonylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 87845043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).