sodium;hydride;phenyl oxo(phenyl)methanesulfonate

C13H11NaO4S — CID 174406653

IUPACsodium;hydride;phenyl oxo(phenyl)methanesulfonate
SMILESO=C(c1ccccc1)S(=O)(=O)Oc1ccccc1.[H-].[Na+]
InChIInChI=1S/C13H10O4S.Na.H/c14-13(11-7-3-1-4-8-11)18(15,16)17-12-9-5-2-6-10-12;;/h1-10H;;/q;+1;-1
InChIKeyBTMQVUGUTLCNDY-UHFFFAOYSA-N
MW286.28 g/mol
LogP-0.65
Rot. Bonds3

About sodium;hydride;phenyl oxo(phenyl)methanesulfonate

sodium;hydride;phenyl oxo(phenyl)methanesulfonate (PubChem CID 174406653) has the molecular formula C13H11NaO4S and a molecular weight of 286.28 g/mol. Its IUPAC name is sodium;hydride;phenyl oxo(phenyl)methanesulfonate.

Molecular Properties

Compound Namesodium;hydride;phenyl oxo(phenyl)methanesulfonate
PubChem CID174406653
Molecular FormulaC13H11NaO4S
Molecular Weight286.28 g/mol
Exact Mass286.03
IUPAC Namesodium;hydride;phenyl oxo(phenyl)methanesulfonate
SMILESO=C(c1ccccc1)S(=O)(=O)Oc1ccccc1.[H-].[Na+]
InChIInChI=1S/C13H10O4S.Na.H/c14-13(11-7-3-1-4-8-11)18(15,16)17-12-9-5-2-6-10-12;;/h1-10H;;/q;+1;-1
InChIKeyBTMQVUGUTLCNDY-UHFFFAOYSA-N
XLogP-0.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;phenyl oxo(phenyl)methanesulfonate?
The IUPAC name of sodium;hydride;phenyl oxo(phenyl)methanesulfonate (CID 174406653) is sodium;hydride;phenyl oxo(phenyl)methanesulfonate.
What is the SMILES notation for sodium;hydride;phenyl oxo(phenyl)methanesulfonate?
The canonical SMILES for sodium;hydride;phenyl oxo(phenyl)methanesulfonate is O=C(c1ccccc1)S(=O)(=O)Oc1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;phenyl oxo(phenyl)methanesulfonate?
The InChIKey is BTMQVUGUTLCNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4S.Na.H/c14-13(11-7-3-1-4-8-11)18(15,16)17-12-9-5-2-6-10-12;;/h1-10H;;/q;+1;-1.
What are the key properties of sodium;hydride;phenyl oxo(phenyl)methanesulfonate?
sodium;hydride;phenyl oxo(phenyl)methanesulfonate has a molecular weight of 286.28 g/mol, XLogP of -0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;phenyl oxo(phenyl)methanesulfonate is sourced from PubChem (CID 174406653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).