5-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]-2-methoxybenzenesulfonic acid

C15H18O4S4 — CID 22353845

IUPAC5-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]-2-methoxybenzenesulfonic acid
SMILESCCCCc1ssc(=S)c1Cc1ccc(OC)c(S(=O)(=O)O)c1
InChIInChI=1S/C15H18O4S4/c1-3-4-5-13-11(15(20)22-21-13)8-10-6-7-12(19-2)14(9-10)23(16,17)18/h6-7,9H,3-5,8H2,1-2H3,(H,16,17,18)
InChIKeyMFIPRAONDSEXCO-UHFFFAOYSA-N
MW390.57 g/mol
LogP4.73
Rot. Bonds7

About 5-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]-2-methoxybenzenesulfonic acid

5-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]-2-methoxybenzenesulfonic acid (PubChem CID 22353845) has the molecular formula C15H18O4S4 and a molecular weight of 390.57 g/mol. Its IUPAC name is 5-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]-2-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name5-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]-2-methoxybenzenesulfonic acid
PubChem CID22353845
Molecular FormulaC15H18O4S4
Molecular Weight390.57 g/mol
Exact Mass390.01
IUPAC Name5-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]-2-methoxybenzenesulfonic acid
SMILESCCCCc1ssc(=S)c1Cc1ccc(OC)c(S(=O)(=O)O)c1
InChIInChI=1S/C15H18O4S4/c1-3-4-5-13-11(15(20)22-21-13)8-10-6-7-12(19-2)14(9-10)23(16,17)18/h6-7,9H,3-5,8H2,1-2H3,(H,16,17,18)
InChIKeyMFIPRAONDSEXCO-UHFFFAOYSA-N
XLogP4.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 54.73
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-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]benzenesulfonic acid
CID 22353887
5-(hydroxymethyl)-2-methoxybenzenesulfonic acid
CID 87294269
5-(3-aminopropyl)-2-methoxybenzenesulfonic acid
CID 170867430
5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid
CID 91030401
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
5-heptyl-2-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101291746
5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101294992
5-fluoro-2-methoxybenzenesulfonic acid;hydrochloride
CID 174820317
sodium 4-(2-sulfo-4-undecylphenoxy)phenolate
CID 101295471
2-methoxy-N-octyl-5-(2-oxopropyl)benzenesulfonamide
CID 15034440
sodium 2-(4-octyl-2-sulfophenoxy)phenolate
CID 101293774
2-(4-dodecylphenoxy)-5-hydroxybenzenesulfonic acid
CID 101296012

Frequently Asked Questions

What is the IUPAC name of 5-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]-2-methoxybenzenesulfonic acid?
The IUPAC name of 5-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]-2-methoxybenzenesulfonic acid (CID 22353845) is 5-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]-2-methoxybenzenesulfonic acid.
What is the SMILES notation for 5-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]-2-methoxybenzenesulfonic acid?
The canonical SMILES for 5-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]-2-methoxybenzenesulfonic acid is CCCCc1ssc(=S)c1Cc1ccc(OC)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]-2-methoxybenzenesulfonic acid?
The InChIKey is MFIPRAONDSEXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S4/c1-3-4-5-13-11(15(20)22-21-13)8-10-6-7-12(19-2)14(9-10)23(16,17)18/h6-7,9H,3-5,8H2,1-2H3,(H,16,17,18).
What are the key properties of 5-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]-2-methoxybenzenesulfonic acid?
5-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]-2-methoxybenzenesulfonic acid has a molecular weight of 390.57 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-butyl-5-sulfanylidenedithiol-4-yl)methyl]-2-methoxybenzenesulfonic acid is sourced from PubChem (CID 22353845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).