CID 87885081

C7H6NaO5S — CID 87885081

IUPAC—
SMILESO=Cc1cc(S(=O)(=O)O)ccc1O.[Na]
InChIInChI=1S/C7H6O5S.Na/c8-4-5-3-6(13(10,11)12)1-2-7(5)9;/h1-4,9H,(H,10,11,12);
InChIKeyVXDIDCJRMNKJOT-UHFFFAOYSA-N
MW225.18 g/mol
LogP0.07
Rot. Bonds2

About CID 87885081

CID 87885081 (PubChem CID 87885081) has the molecular formula C7H6NaO5S and a molecular weight of 225.18 g/mol.

Molecular Properties

Compound NameCID 87885081
PubChem CID87885081
Molecular FormulaC7H6NaO5S
Molecular Weight225.18 g/mol
Exact Mass224.98
IUPAC Name—
SMILESO=Cc1cc(S(=O)(=O)O)ccc1O.[Na]
InChIInChI=1S/C7H6O5S.Na/c8-4-5-3-6(13(10,11)12)1-2-7(5)9;/h1-4,9H,(H,10,11,12);
InChIKeyVXDIDCJRMNKJOT-UHFFFAOYSA-N
XLogP0.07
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.18
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 90836240
3-hydroxy-4-[2-[(2-hydroxy-4-sulfophenyl)methylideneamino]ethyliminomethyl]benzenesulfonic acid
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sodium 2-[(Z)-hydrazinylidenemethyl]-4-sulfophenolate
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5-[2-(3-formyl-4-hydroxyphenyl)ethynyl]-2-hydroxybenzaldehyde
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3-hydroxy-4-(2-hydroxyphenyl)benzenesulfonic acid
CID 141399633

Frequently Asked Questions

What is the IUPAC name of CID 87885081?
The IUPAC name of CID 87885081 (CID 87885081) is not available.
What is the SMILES notation for CID 87885081?
The canonical SMILES for CID 87885081 is O=Cc1cc(S(=O)(=O)O)ccc1O.[Na].
What is the InChIKey of CID 87885081?
The InChIKey is VXDIDCJRMNKJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5S.Na/c8-4-5-3-6(13(10,11)12)1-2-7(5)9;/h1-4,9H,(H,10,11,12);.
What are the key properties of CID 87885081?
CID 87885081 has a molecular weight of 225.18 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87885081 is sourced from PubChem (CID 87885081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).