5-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]furan-2-sulfonate

C14H11N2O7S- — CID 7256296

IUPAC5-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]furan-2-sulfonate
SMILESO=C(N/N=C/c1ccc(S(=O)(=O)[O-])o1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C14H12N2O7S/c17-14(12-8-21-10-3-1-2-4-11(10)23-12)16-15-7-9-5-6-13(22-9)24(18,19)20/h1-7,12H,8H2,(H,16,17)(H,18,19,20)/p-1/b15-7+/t12-/m0/s1
InChIKeyFUIHOIHXHUCBTR-QNKXHIPISA-M
MW351.32 g/mol
LogP0.47
Rot. Bonds4

About 5-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]furan-2-sulfonate

5-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]furan-2-sulfonate (PubChem CID 7256296) has the molecular formula C14H11N2O7S- and a molecular weight of 351.32 g/mol. Its IUPAC name is 5-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]furan-2-sulfonate.

Molecular Properties

Compound Name5-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]furan-2-sulfonate
PubChem CID7256296
Molecular FormulaC14H11N2O7S-
Molecular Weight351.32 g/mol
Exact Mass351.03
IUPAC Name5-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]furan-2-sulfonate
SMILESO=C(N/N=C/c1ccc(S(=O)(=O)[O-])o1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C14H12N2O7S/c17-14(12-8-21-10-3-1-2-4-11(10)23-12)16-15-7-9-5-6-13(22-9)24(18,19)20/h1-7,12H,8H2,(H,16,17)(H,18,19,20)/p-1/b15-7+/t12-/m0/s1
InChIKeyFUIHOIHXHUCBTR-QNKXHIPISA-M
XLogP0.47
TPSA130.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]furan-2-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

N-[(5-methylfuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837239
(3S)-N-[(E)-(5-bromofuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7411812
(3S)-N-[(Z)-(5-bromofuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7038441
(3S)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7407899
(3S)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9391780
(3S)-N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9391784
(3S)-N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7237568
5-[(9H-xanthene-9-carbonylhydrazinylidene)methyl]furan-2-sulfonate
CID 3155195
4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 790636
(3S)-N-[(4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 740443
(3R)-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376561
(3R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757946

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]furan-2-sulfonate?
The IUPAC name of 5-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]furan-2-sulfonate (CID 7256296) is 5-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]furan-2-sulfonate.
What is the SMILES notation for 5-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]furan-2-sulfonate?
The canonical SMILES for 5-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]furan-2-sulfonate is O=C(N/N=C/c1ccc(S(=O)(=O)[O-])o1)[C@@H]1COc2ccccc2O1.
What is the InChIKey of 5-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]furan-2-sulfonate?
The InChIKey is FUIHOIHXHUCBTR-QNKXHIPISA-M. The full InChI is InChI=1S/C14H12N2O7S/c17-14(12-8-21-10-3-1-2-4-11(10)23-12)16-15-7-9-5-6-13(22-9)24(18,19)20/h1-7,12H,8H2,(H,16,17)(H,18,19,20)/p-1/b15-7+/t12-/m0/s1.
What are the key properties of 5-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]furan-2-sulfonate?
5-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]furan-2-sulfonate has a molecular weight of 351.32 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]furan-2-sulfonate is sourced from PubChem (CID 7256296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).