2,3-bis(aminooxysulfonyl)-4-(2-phenylethenyl)benzenesulfonic acid

C14H14N2O9S3 — CID 174778762

IUPAC2,3-bis(aminooxysulfonyl)-4-(2-phenylethenyl)benzenesulfonic acid
SMILESNOS(=O)(=O)c1c(C=Cc2ccccc2)ccc(S(=O)(=O)O)c1S(=O)(=O)ON
InChIInChI=1S/C14H14N2O9S3/c15-24-27(20,21)13-11(7-6-10-4-2-1-3-5-10)8-9-12(26(17,18)19)14(13)28(22,23)25-16/h1-9H,15-16H2,(H,17,18,19)
InChIKeyQJSITIQSAWPVFM-UHFFFAOYSA-N
MW450.47 g/mol
LogP0.26
Rot. Bonds7

About 2,3-bis(aminooxysulfonyl)-4-(2-phenylethenyl)benzenesulfonic acid

2,3-bis(aminooxysulfonyl)-4-(2-phenylethenyl)benzenesulfonic acid (PubChem CID 174778762) has the molecular formula C14H14N2O9S3 and a molecular weight of 450.47 g/mol. Its IUPAC name is 2,3-bis(aminooxysulfonyl)-4-(2-phenylethenyl)benzenesulfonic acid.

Molecular Properties

Compound Name2,3-bis(aminooxysulfonyl)-4-(2-phenylethenyl)benzenesulfonic acid
PubChem CID174778762
Molecular FormulaC14H14N2O9S3
Molecular Weight450.47 g/mol
Exact Mass449.99
IUPAC Name2,3-bis(aminooxysulfonyl)-4-(2-phenylethenyl)benzenesulfonic acid
SMILESNOS(=O)(=O)c1c(C=Cc2ccccc2)ccc(S(=O)(=O)O)c1S(=O)(=O)ON
InChIInChI=1S/C14H14N2O9S3/c15-24-27(20,21)13-11(7-6-10-4-2-1-3-5-10)8-9-12(26(17,18)19)14(13)28(22,23)25-16/h1-9H,15-16H2,(H,17,18,19)
InChIKeyQJSITIQSAWPVFM-UHFFFAOYSA-N
XLogP0.26
TPSA193.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-phenylethenyl)-5-[4-(2-phenylethenyl)-3-sulfophenyl]benzenesulfonic acid
CID 54472586
1,2-dinitrobenzene;3-(2-phenylethenyl)benzene-1,2-disulfonic acid
CID 174306447
2-[2-[4-[4-(2-phenylethenyl)phenyl]phenyl]ethenyl]benzenesulfonic acid
CID 58971886
stilbene;sulfuric acid
CID 67612140
4-[(Z)-2-phenylethenyl]-3-(pyridin-2-ylamino)benzene-1,2-disulfonic acid
CID 141179583
2-[(E)-2-(4-aminophenyl)ethenyl]benzenesulfonic acid
CID 11448748
2-ethoxy-6-(2-phenylethenyl)benzenesulfonic acid
CID 154252253
2-(2-phenylethenyl)benzenesulfonamide
CID 149433310
5-amino-2-[2-(3-aminophenyl)ethenyl]benzenesulfonic acid
CID 172811149
1-(2-phenylethenyl)-4-[4-(2-phenylethenyl)phenoxy]benzene;sulfuric acid
CID 172784219
4-(2,4-disulfophenyl)-2,6-bis(2-phenylethenyl)benzene-1,3-disulfonic acid
CID 174938504
CID 158166559
CID 158166559

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(aminooxysulfonyl)-4-(2-phenylethenyl)benzenesulfonic acid?
The IUPAC name of 2,3-bis(aminooxysulfonyl)-4-(2-phenylethenyl)benzenesulfonic acid (CID 174778762) is 2,3-bis(aminooxysulfonyl)-4-(2-phenylethenyl)benzenesulfonic acid.
What is the SMILES notation for 2,3-bis(aminooxysulfonyl)-4-(2-phenylethenyl)benzenesulfonic acid?
The canonical SMILES for 2,3-bis(aminooxysulfonyl)-4-(2-phenylethenyl)benzenesulfonic acid is NOS(=O)(=O)c1c(C=Cc2ccccc2)ccc(S(=O)(=O)O)c1S(=O)(=O)ON.
What is the InChIKey of 2,3-bis(aminooxysulfonyl)-4-(2-phenylethenyl)benzenesulfonic acid?
The InChIKey is QJSITIQSAWPVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O9S3/c15-24-27(20,21)13-11(7-6-10-4-2-1-3-5-10)8-9-12(26(17,18)19)14(13)28(22,23)25-16/h1-9H,15-16H2,(H,17,18,19).
What are the key properties of 2,3-bis(aminooxysulfonyl)-4-(2-phenylethenyl)benzenesulfonic acid?
2,3-bis(aminooxysulfonyl)-4-(2-phenylethenyl)benzenesulfonic acid has a molecular weight of 450.47 g/mol, XLogP of 0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(aminooxysulfonyl)-4-(2-phenylethenyl)benzenesulfonic acid is sourced from PubChem (CID 174778762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).