sodium;naphthalene;oxomethanesulfonate

C11H9NaO4S — CID 23701476

IUPACsodium;naphthalene;oxomethanesulfonate
SMILESO=CS(=O)(=O)[O-].[Na+].c1ccc2ccccc2c1
InChIInChI=1S/C10H8.CH2O4S.Na/c1-2-6-10-8-4-3-7-9(10)5-1;2-1-6(3,4)5;/h1-8H;1H,(H,3,4,5);/q;;+1/p-1
InChIKeyGTMVFBCNPIRMML-UHFFFAOYSA-M
MW260.25 g/mol
LogP-1.43
Rot. Bonds1

About sodium;naphthalene;oxomethanesulfonate

sodium;naphthalene;oxomethanesulfonate (PubChem CID 23701476) has the molecular formula C11H9NaO4S and a molecular weight of 260.25 g/mol. Its IUPAC name is sodium;naphthalene;oxomethanesulfonate.

Molecular Properties

Compound Namesodium;naphthalene;oxomethanesulfonate
PubChem CID23701476
Molecular FormulaC11H9NaO4S
Molecular Weight260.25 g/mol
Exact Mass260.01
IUPAC Namesodium;naphthalene;oxomethanesulfonate
SMILESO=CS(=O)(=O)[O-].[Na+].c1ccc2ccccc2c1
InChIInChI=1S/C10H8.CH2O4S.Na/c1-2-6-10-8-4-3-7-9(10)5-1;2-1-6(3,4)5;/h1-8H;1H,(H,3,4,5);/q;;+1/p-1
InChIKeyGTMVFBCNPIRMML-UHFFFAOYSA-M
XLogP-1.43
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 5-1.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;naphthalene;oxomethanesulfonate?
The IUPAC name of sodium;naphthalene;oxomethanesulfonate (CID 23701476) is sodium;naphthalene;oxomethanesulfonate.
What is the SMILES notation for sodium;naphthalene;oxomethanesulfonate?
The canonical SMILES for sodium;naphthalene;oxomethanesulfonate is O=CS(=O)(=O)[O-].[Na+].c1ccc2ccccc2c1.
What is the InChIKey of sodium;naphthalene;oxomethanesulfonate?
The InChIKey is GTMVFBCNPIRMML-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8.CH2O4S.Na/c1-2-6-10-8-4-3-7-9(10)5-1;2-1-6(3,4)5;/h1-8H;1H,(H,3,4,5);/q;;+1/p-1.
What are the key properties of sodium;naphthalene;oxomethanesulfonate?
sodium;naphthalene;oxomethanesulfonate has a molecular weight of 260.25 g/mol, XLogP of -1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;naphthalene;oxomethanesulfonate is sourced from PubChem (CID 23701476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).