sodium (2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonate

C8H8NNaO5S — CID 135606638

IUPACsodium (2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonate
SMILESO=S(=O)([O-])C/C(=N\O)c1ccccc1O.[Na+]
InChIInChI=1S/C8H9NO5S.Na/c10-8-4-2-1-3-6(8)7(9-11)5-15(12,13)14;/h1-4,10-11H,5H2,(H,12,13,14);/q;+1/p-1/b9-7+;
InChIKeyYFCPYKJLURCBJV-BXTVWIJMSA-M
MW253.21 g/mol
LogP-2.88
Rot. Bonds3

About sodium (2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonate

sodium (2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonate (PubChem CID 135606638) has the molecular formula C8H8NNaO5S and a molecular weight of 253.21 g/mol. Its IUPAC name is sodium (2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonate.

Molecular Properties

Compound Namesodium (2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonate
PubChem CID135606638
Molecular FormulaC8H8NNaO5S
Molecular Weight253.21 g/mol
Exact Mass253.00
IUPAC Namesodium (2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonate
SMILESO=S(=O)([O-])C/C(=N\O)c1ccccc1O.[Na+]
InChIInChI=1S/C8H9NO5S.Na/c10-8-4-2-1-3-6(8)7(9-11)5-15(12,13)14;/h1-4,10-11H,5H2,(H,12,13,14);/q;+1/p-1/b9-7+;
InChIKeyYFCPYKJLURCBJV-BXTVWIJMSA-M
XLogP-2.88
TPSA110.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 5-2.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonate?
The IUPAC name of sodium (2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonate (CID 135606638) is sodium (2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonate.
What is the SMILES notation for sodium (2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonate?
The canonical SMILES for sodium (2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonate is O=S(=O)([O-])C/C(=N\O)c1ccccc1O.[Na+].
What is the InChIKey of sodium (2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonate?
The InChIKey is YFCPYKJLURCBJV-BXTVWIJMSA-M. The full InChI is InChI=1S/C8H9NO5S.Na/c10-8-4-2-1-3-6(8)7(9-11)5-15(12,13)14;/h1-4,10-11H,5H2,(H,12,13,14);/q;+1/p-1/b9-7+;.
What are the key properties of sodium (2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonate?
sodium (2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonate has a molecular weight of 253.21 g/mol, XLogP of -2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonate is sourced from PubChem (CID 135606638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).