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

C18H16O4S4 — CID 22353927

IUPAC4-methoxy-2-[[3-(4-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid
SMILESCOc1ccc(S(=O)(=O)O)c(Cc2c(-c3ccc(C)cc3)ssc2=S)c1
InChIInChI=1S/C18H16O4S4/c1-11-3-5-12(6-4-11)17-15(18(23)25-24-17)10-13-9-14(22-2)7-8-16(13)26(19,20)21/h3-9H,10H2,1-2H3,(H,19,20,21)
InChIKeyCYBIXLSBBCNYPW-UHFFFAOYSA-N
MW424.59 g/mol
LogP5.36
Rot. Bonds5

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

4-methoxy-2-[[3-(4-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid (PubChem CID 22353927) has the molecular formula C18H16O4S4 and a molecular weight of 424.59 g/mol. Its IUPAC name is 4-methoxy-2-[[3-(4-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-methoxy-2-[[3-(4-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid
PubChem CID22353927
Molecular FormulaC18H16O4S4
Molecular Weight424.59 g/mol
Exact Mass423.99
IUPAC Name4-methoxy-2-[[3-(4-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid
SMILESCOc1ccc(S(=O)(=O)O)c(Cc2c(-c3ccc(C)cc3)ssc2=S)c1
InChIInChI=1S/C18H16O4S4/c1-11-3-5-12(6-4-11)17-15(18(23)25-24-17)10-13-9-14(22-2)7-8-16(13)26(19,20)21/h3-9H,10H2,1-2H3,(H,19,20,21)
InChIKeyCYBIXLSBBCNYPW-UHFFFAOYSA-N
XLogP5.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-dodecyl-5-(4-methoxyphenyl)dithiole-3-thione
CID 139658098
sodium;hydride;4-[[3-(3-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid
CID 173346344
2-[2-[4-[6-methoxy-2-(4-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid
CID 175089582
2-fluoro-4-methoxybenzenesulfonic acid;hydrochloride
CID 174836011
N'-amino-3-(2,5-dimethoxyphenyl)propanimidamide;4-methylbenzenesulfonic acid
CID 173158555
4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 175863440
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
2-(hydroxymethyl)-4-methoxybenzenesulfonamide
CID 67168933
5-(4-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 135215271
4-methyl-2-[2-(4-phenoxyphenoxy)ethyl]benzenesulfonic acid
CID 54406005
4-methyl-2-(2-oxopropyl)benzenesulfonic acid
CID 19030411
2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methylphenyl)benzene-1,3-disulfonic acid
CID 58214159

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[[3-(4-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid?
The IUPAC name of 4-methoxy-2-[[3-(4-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid (CID 22353927) is 4-methoxy-2-[[3-(4-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid.
What is the SMILES notation for 4-methoxy-2-[[3-(4-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid?
The canonical SMILES for 4-methoxy-2-[[3-(4-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid is COc1ccc(S(=O)(=O)O)c(Cc2c(-c3ccc(C)cc3)ssc2=S)c1.
What is the InChIKey of 4-methoxy-2-[[3-(4-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid?
The InChIKey is CYBIXLSBBCNYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4S4/c1-11-3-5-12(6-4-11)17-15(18(23)25-24-17)10-13-9-14(22-2)7-8-16(13)26(19,20)21/h3-9H,10H2,1-2H3,(H,19,20,21).
What are the key properties of 4-methoxy-2-[[3-(4-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid?
4-methoxy-2-[[3-(4-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid has a molecular weight of 424.59 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[[3-(4-methylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid is sourced from PubChem (CID 22353927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).