(Z)-4-[3-(hydrazinesulfonyl)-4-phenoxyphenoxy]-4-oxobut-2-enoic acid

C16H14N2O7S — CID 67617013

IUPAC(Z)-4-[3-(hydrazinesulfonyl)-4-phenoxyphenoxy]-4-oxobut-2-enoic acid
SMILESNNS(=O)(=O)c1cc(OC(=O)/C=C\C(=O)O)ccc1Oc1ccccc1
InChIInChI=1S/C16H14N2O7S/c17-18-26(22,23)14-10-12(25-16(21)9-8-15(19)20)6-7-13(14)24-11-4-2-1-3-5-11/h1-10,18H,17H2,(H,19,20)/b9-8-
InChIKeyGRLPPPVOJVEHNQ-HJWRWDBZSA-N
MW378.36 g/mol
LogP1.18
Rot. Bonds7

About (Z)-4-[3-(hydrazinesulfonyl)-4-phenoxyphenoxy]-4-oxobut-2-enoic acid

(Z)-4-[3-(hydrazinesulfonyl)-4-phenoxyphenoxy]-4-oxobut-2-enoic acid (PubChem CID 67617013) has the molecular formula C16H14N2O7S and a molecular weight of 378.36 g/mol. Its IUPAC name is (Z)-4-[3-(hydrazinesulfonyl)-4-phenoxyphenoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[3-(hydrazinesulfonyl)-4-phenoxyphenoxy]-4-oxobut-2-enoic acid
PubChem CID67617013
Molecular FormulaC16H14N2O7S
Molecular Weight378.36 g/mol
Exact Mass378.05
IUPAC Name(Z)-4-[3-(hydrazinesulfonyl)-4-phenoxyphenoxy]-4-oxobut-2-enoic acid
SMILESNNS(=O)(=O)c1cc(OC(=O)/C=C\C(=O)O)ccc1Oc1ccccc1
InChIInChI=1S/C16H14N2O7S/c17-18-26(22,23)14-10-12(25-16(21)9-8-15(19)20)6-7-13(14)24-11-4-2-1-3-5-11/h1-10,18H,17H2,(H,19,20)/b9-8-
InChIKeyGRLPPPVOJVEHNQ-HJWRWDBZSA-N
XLogP1.18
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-(hydrazinesulfonyl)-4-phenoxyphenoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[3-(hydrazinesulfonyl)-4-phenoxyphenoxy]-4-oxobut-2-enoic acid (CID 67617013) is (Z)-4-[3-(hydrazinesulfonyl)-4-phenoxyphenoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[3-(hydrazinesulfonyl)-4-phenoxyphenoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[3-(hydrazinesulfonyl)-4-phenoxyphenoxy]-4-oxobut-2-enoic acid is NNS(=O)(=O)c1cc(OC(=O)/C=C\C(=O)O)ccc1Oc1ccccc1.
What is the InChIKey of (Z)-4-[3-(hydrazinesulfonyl)-4-phenoxyphenoxy]-4-oxobut-2-enoic acid?
The InChIKey is GRLPPPVOJVEHNQ-HJWRWDBZSA-N. The full InChI is InChI=1S/C16H14N2O7S/c17-18-26(22,23)14-10-12(25-16(21)9-8-15(19)20)6-7-13(14)24-11-4-2-1-3-5-11/h1-10,18H,17H2,(H,19,20)/b9-8-.
What are the key properties of (Z)-4-[3-(hydrazinesulfonyl)-4-phenoxyphenoxy]-4-oxobut-2-enoic acid?
(Z)-4-[3-(hydrazinesulfonyl)-4-phenoxyphenoxy]-4-oxobut-2-enoic acid has a molecular weight of 378.36 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-(hydrazinesulfonyl)-4-phenoxyphenoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 67617013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).