4-[[3-(2-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid

C17H14O3S4 — CID 22353866

IUPAC4-[[3-(2-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid
SMILESCc1ccccc1-c1ssc(=S)c1Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H14O3S4/c1-11-4-2-3-5-14(11)16-15(17(21)23-22-16)10-12-6-8-13(9-7-12)24(18,19)20/h2-9H,10H2,1H3,(H,18,19,20)
InChIKeyAETAYZGILNAQQW-UHFFFAOYSA-N
MW394.56 g/mol
LogP5.35
Rot. Bonds4

About 4-[[3-(2-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid

4-[[3-(2-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid (PubChem CID 22353866) has the molecular formula C17H14O3S4 and a molecular weight of 394.56 g/mol. Its IUPAC name is 4-[[3-(2-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[3-(2-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid
PubChem CID22353866
Molecular FormulaC17H14O3S4
Molecular Weight394.56 g/mol
Exact Mass393.98
IUPAC Name4-[[3-(2-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid
SMILESCc1ccccc1-c1ssc(=S)c1Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H14O3S4/c1-11-4-2-3-5-14(11)16-15(17(21)23-22-16)10-12-6-8-13(9-7-12)24(18,19)20/h2-9H,10H2,1H3,(H,18,19,20)
InChIKeyAETAYZGILNAQQW-UHFFFAOYSA-N
XLogP5.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 55.35
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

sodium;hydride;4-[[3-(3-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid
CID 173346344
4-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]benzenesulfonic acid
CID 22353887
benzenesulfonic acid;benzylbenzene
CID 18989090
hydroxy-[4-(2-methylphenyl)phenyl]-oxo-sulfanylidene-λ6-sulfane
CID 141029330
benzenesulfonic acid;1-methyl-4-[(4-methylphenyl)methyl]benzene;tridecane
CID 91521840
4-(2-methyl-3-phenylpropyl)benzenesulfonic acid
CID 56626694
4-[(2-methylphenyl)methyl]benzenesulfonamide
CID 139623698
benzene;4-methylbenzenesulfonic acid
CID 22637252
4-ethylbenzenesulfonic acid
CID 144748480
2-[bis[4-[(2,6-dimethylphenyl)methyl]phenyl]methyl]benzenesulfonic acid
CID 159114903
3-[(2-sulfophenyl)methyl]-4-[(4-sulfophenyl)methyl]benzenesulfonic acid
CID 141014421
4-(hydroxymethyl)benzenesulfonic acid;methanesulfonic acid
CID 166731783

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid?
The IUPAC name of 4-[[3-(2-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid (CID 22353866) is 4-[[3-(2-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[3-(2-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid?
The canonical SMILES for 4-[[3-(2-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid is Cc1ccccc1-c1ssc(=S)c1Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[[3-(2-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid?
The InChIKey is AETAYZGILNAQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3S4/c1-11-4-2-3-5-14(11)16-15(17(21)23-22-16)10-12-6-8-13(9-7-12)24(18,19)20/h2-9H,10H2,1H3,(H,18,19,20).
What are the key properties of 4-[[3-(2-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid?
4-[[3-(2-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid has a molecular weight of 394.56 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid is sourced from PubChem (CID 22353866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).