sodium;hydride;4-[[3-(3-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid

C17H15NaO3S4 — CID 173346344

IUPACsodium;hydride;4-[[3-(3-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid
SMILESCc1cccc(-c2ssc(=S)c2Cc2ccc(S(=O)(=O)O)cc2)c1.[H-].[Na+]
InChIInChI=1S/C17H14O3S4.Na.H/c1-11-3-2-4-13(9-11)16-15(17(21)23-22-16)10-12-5-7-14(8-6-12)24(18,19)20;;/h2-9H,10H2,1H3,(H,18,19,20);;/q;+1;-1
InChIKeyVHFYTTRAKXIXJK-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.47
Rot. Bonds4

About sodium;hydride;4-[[3-(3-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid

sodium;hydride;4-[[3-(3-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid (PubChem CID 173346344) has the molecular formula C17H15NaO3S4 and a molecular weight of 418.56 g/mol. Its IUPAC name is sodium;hydride;4-[[3-(3-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Namesodium;hydride;4-[[3-(3-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid
PubChem CID173346344
Molecular FormulaC17H15NaO3S4
Molecular Weight418.56 g/mol
Exact Mass417.98
IUPAC Namesodium;hydride;4-[[3-(3-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid
SMILESCc1cccc(-c2ssc(=S)c2Cc2ccc(S(=O)(=O)O)cc2)c1.[H-].[Na+]
InChIInChI=1S/C17H14O3S4.Na.H/c1-11-3-2-4-13(9-11)16-15(17(21)23-22-16)10-12-5-7-14(8-6-12)24(18,19)20;;/h2-9H,10H2,1H3,(H,18,19,20);;/q;+1;-1
InChIKeyVHFYTTRAKXIXJK-UHFFFAOYSA-N
XLogP2.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(2-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid
CID 22353866
4-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]benzenesulfonic acid
CID 22353887
4-methoxy-2-[[3-(4-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid
CID 22353927
azulene;4-methylbenzenesulfonic acid
CID 172756596
1-methyl-3-[4-[[4-(3-methylphenyl)phenyl]methyl]phenyl]benzene
CID 142401875
4-benzyl-5-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]dithiole-3-thione
CID 139658032
sodium;hydride;4-methylbenzenesulfonic acid;1H-pyrrole
CID 173338963
sodium 4-(3-methylphenyl)benzenesulfonate
CID 46741396
benzene;4-methylbenzenesulfonic acid
CID 22637252
N-ethyl-3-methylaniline;4-methylbenzenesulfonic acid
CID 162312873
sulfuric acid;1,3-xylene
CID 70361760
4-methylbenzenesulfonic acid
CID 157221593

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;4-[[3-(3-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid?
The IUPAC name of sodium;hydride;4-[[3-(3-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid (CID 173346344) is sodium;hydride;4-[[3-(3-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid.
What is the SMILES notation for sodium;hydride;4-[[3-(3-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid?
The canonical SMILES for sodium;hydride;4-[[3-(3-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid is Cc1cccc(-c2ssc(=S)c2Cc2ccc(S(=O)(=O)O)cc2)c1.[H-].[Na+].
What is the InChIKey of sodium;hydride;4-[[3-(3-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid?
The InChIKey is VHFYTTRAKXIXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3S4.Na.H/c1-11-3-2-4-13(9-11)16-15(17(21)23-22-16)10-12-5-7-14(8-6-12)24(18,19)20;;/h2-9H,10H2,1H3,(H,18,19,20);;/q;+1;-1.
What are the key properties of sodium;hydride;4-[[3-(3-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid?
sodium;hydride;4-[[3-(3-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid has a molecular weight of 418.56 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;4-[[3-(3-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid is sourced from PubChem (CID 173346344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).