sodium 2-[(4-hydroxyphenyl)-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate

C19H13NaO5S — CID 4013450

IUPACsodium 2-[(4-hydroxyphenyl)-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
SMILESO=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)[O-])C=C1.[Na+]
InChIInChI=1S/C19H14O5S.Na/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24;/h1-12,20H,(H,22,23,24);/q;+1/p-1
InChIKeyRBFZWTMVVUVHLM-UHFFFAOYSA-M
MW376.37 g/mol
LogP-0.20
Rot. Bonds3

About sodium 2-[(4-hydroxyphenyl)-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate

sodium 2-[(4-hydroxyphenyl)-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate (PubChem CID 4013450) has the molecular formula C19H13NaO5S and a molecular weight of 376.37 g/mol. Its IUPAC name is sodium 2-[(4-hydroxyphenyl)-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 2-[(4-hydroxyphenyl)-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
PubChem CID4013450
Molecular FormulaC19H13NaO5S
Molecular Weight376.37 g/mol
Exact Mass376.04
IUPAC Namesodium 2-[(4-hydroxyphenyl)-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
SMILESO=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)[O-])C=C1.[Na+]
InChIInChI=1S/C19H14O5S.Na/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24;/h1-12,20H,(H,22,23,24);/q;+1/p-1
InChIKeyRBFZWTMVVUVHLM-UHFFFAOYSA-M
XLogP-0.20
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[(4-hydroxyphenyl)-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate?
The IUPAC name of sodium 2-[(4-hydroxyphenyl)-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate (CID 4013450) is sodium 2-[(4-hydroxyphenyl)-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate.
What is the SMILES notation for sodium 2-[(4-hydroxyphenyl)-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate?
The canonical SMILES for sodium 2-[(4-hydroxyphenyl)-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate is O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)[O-])C=C1.[Na+].
What is the InChIKey of sodium 2-[(4-hydroxyphenyl)-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate?
The InChIKey is RBFZWTMVVUVHLM-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H14O5S.Na/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24;/h1-12,20H,(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium 2-[(4-hydroxyphenyl)-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate?
sodium 2-[(4-hydroxyphenyl)-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate has a molecular weight of 376.37 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(4-hydroxyphenyl)-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate is sourced from PubChem (CID 4013450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).