4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonic acid

C14H13NO5S — CID 54719018

IUPAC4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonic acid
SMILESC/C(O)=C/C(=O)Nc1ccc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C14H13NO5S/c1-9(16)8-14(17)15-12-6-7-13(21(18,19)20)11-5-3-2-4-10(11)12/h2-8,16H,1H3,(H,15,17)(H,18,19,20)/b9-8-
InChIKeyYBNKMOMDMXFQLN-HJWRWDBZSA-N
MW307.33 g/mol
LogP2.49
Rot. Bonds3

About 4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonic acid

4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonic acid (PubChem CID 54719018) has the molecular formula C14H13NO5S and a molecular weight of 307.33 g/mol. Its IUPAC name is 4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonic acid
PubChem CID54719018
Molecular FormulaC14H13NO5S
Molecular Weight307.33 g/mol
Exact Mass307.05
IUPAC Name4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonic acid
SMILESC/C(O)=C/C(=O)Nc1ccc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C14H13NO5S/c1-9(16)8-14(17)15-12-6-7-13(21(18,19)20)11-5-3-2-4-10(11)12/h2-8,16H,1H3,(H,15,17)(H,18,19,20)/b9-8-
InChIKeyYBNKMOMDMXFQLN-HJWRWDBZSA-N
XLogP2.49
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonic acid?
The IUPAC name of 4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonic acid (CID 54719018) is 4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonic acid.
What is the SMILES notation for 4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonic acid?
The canonical SMILES for 4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonic acid is C/C(O)=C/C(=O)Nc1ccc(S(=O)(=O)O)c2ccccc12.
What is the InChIKey of 4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonic acid?
The InChIKey is YBNKMOMDMXFQLN-HJWRWDBZSA-N. The full InChI is InChI=1S/C14H13NO5S/c1-9(16)8-14(17)15-12-6-7-13(21(18,19)20)11-5-3-2-4-10(11)12/h2-8,16H,1H3,(H,15,17)(H,18,19,20)/b9-8-.
What are the key properties of 4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonic acid?
4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonic acid has a molecular weight of 307.33 g/mol, XLogP of 2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 54719018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).