sodium;hydride;4-phenyl-3-sulfanylidenebutane-2-sulfonic acid

C10H13NaO3S2 — CID 173318768

IUPACsodium;hydride;4-phenyl-3-sulfanylidenebutane-2-sulfonic acid
SMILESCC(C(=S)Cc1ccccc1)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C10H12O3S2.Na.H/c1-8(15(11,12)13)10(14)7-9-5-3-2-4-6-9;;/h2-6,8H,7H2,1H3,(H,11,12,13);;/q;+1;-1
InChIKeyWUJUCSGQMWAHPT-UHFFFAOYSA-N
MW268.33 g/mol
LogP-1.01
Rot. Bonds4

About sodium;hydride;4-phenyl-3-sulfanylidenebutane-2-sulfonic acid

sodium;hydride;4-phenyl-3-sulfanylidenebutane-2-sulfonic acid (PubChem CID 173318768) has the molecular formula C10H13NaO3S2 and a molecular weight of 268.33 g/mol. Its IUPAC name is sodium;hydride;4-phenyl-3-sulfanylidenebutane-2-sulfonic acid.

Molecular Properties

Compound Namesodium;hydride;4-phenyl-3-sulfanylidenebutane-2-sulfonic acid
PubChem CID173318768
Molecular FormulaC10H13NaO3S2
Molecular Weight268.33 g/mol
Exact Mass268.02
IUPAC Namesodium;hydride;4-phenyl-3-sulfanylidenebutane-2-sulfonic acid
SMILESCC(C(=S)Cc1ccccc1)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C10H12O3S2.Na.H/c1-8(15(11,12)13)10(14)7-9-5-3-2-4-6-9;;/h2-6,8H,7H2,1H3,(H,11,12,13);;/q;+1;-1
InChIKeyWUJUCSGQMWAHPT-UHFFFAOYSA-N
XLogP-1.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;4-phenyl-3-sulfanylidenebutane-2-sulfonic acid?
The IUPAC name of sodium;hydride;4-phenyl-3-sulfanylidenebutane-2-sulfonic acid (CID 173318768) is sodium;hydride;4-phenyl-3-sulfanylidenebutane-2-sulfonic acid.
What is the SMILES notation for sodium;hydride;4-phenyl-3-sulfanylidenebutane-2-sulfonic acid?
The canonical SMILES for sodium;hydride;4-phenyl-3-sulfanylidenebutane-2-sulfonic acid is CC(C(=S)Cc1ccccc1)S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;4-phenyl-3-sulfanylidenebutane-2-sulfonic acid?
The InChIKey is WUJUCSGQMWAHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S2.Na.H/c1-8(15(11,12)13)10(14)7-9-5-3-2-4-6-9;;/h2-6,8H,7H2,1H3,(H,11,12,13);;/q;+1;-1.
What are the key properties of sodium;hydride;4-phenyl-3-sulfanylidenebutane-2-sulfonic acid?
sodium;hydride;4-phenyl-3-sulfanylidenebutane-2-sulfonic acid has a molecular weight of 268.33 g/mol, XLogP of -1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;4-phenyl-3-sulfanylidenebutane-2-sulfonic acid is sourced from PubChem (CID 173318768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).