[2,6-dimethoxy-4-(2-sulfanylethyl)phenyl] 4-methylbenzenesulfonate

C17H20O5S2 — CID 45112649

IUPAC[2,6-dimethoxy-4-(2-sulfanylethyl)phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(CCS)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H20O5S2/c1-12-4-6-14(7-5-12)24(18,19)22-17-15(20-2)10-13(8-9-23)11-16(17)21-3/h4-7,10-11,23H,8-9H2,1-3H3
InChIKeyQVIKLXGIJTUVGB-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.25
Rot. Bonds7

About [2,6-dimethoxy-4-(2-sulfanylethyl)phenyl] 4-methylbenzenesulfonate

[2,6-dimethoxy-4-(2-sulfanylethyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 45112649) has the molecular formula C17H20O5S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is [2,6-dimethoxy-4-(2-sulfanylethyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,6-dimethoxy-4-(2-sulfanylethyl)phenyl] 4-methylbenzenesulfonate
PubChem CID45112649
Molecular FormulaC17H20O5S2
Molecular Weight368.48 g/mol
Exact Mass368.08
IUPAC Name[2,6-dimethoxy-4-(2-sulfanylethyl)phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(CCS)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H20O5S2/c1-12-4-6-14(7-5-12)24(18,19)22-17-15(20-2)10-13(8-9-23)11-16(17)21-3/h4-7,10-11,23H,8-9H2,1-3H3
InChIKeyQVIKLXGIJTUVGB-UHFFFAOYSA-N
XLogP3.25
TPSA61.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-(hydroxymethyl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126128719
(2-formyl-5,6-dimethoxy-3-methylphenyl) 4-methylbenzenesulfonate
CID 59050783
[4-(anilinomethyl)-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126116668
N'-(4-methylphenyl)sulfonyl-3-(3,4,5-trimethoxyphenyl)propanehydrazide
CID 2797423
[2-chloro-4-(hydroxyiminomethyl)-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 2287155
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
(6-formyl-2-hydroxy-3-methoxyphenyl) 4-methylbenzenesulfonate
CID 46850683
[2-chloro-4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 2271274
[(2S)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] 4-methylbenzenesulfonate
CID 11203190
4-methyl-N-[1-phenyl-3-(3,4,5-trimethoxyphenyl)propyl]benzenesulfonamide
CID 156775716
(6-methoxypyridazin-3-yl) 4-methylbenzenesulfonate
CID 121013633
disodium;[6-methoxy-2-(4-methylphenyl)sulfonyloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate
CID 53465493

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-4-(2-sulfanylethyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2,6-dimethoxy-4-(2-sulfanylethyl)phenyl] 4-methylbenzenesulfonate (CID 45112649) is [2,6-dimethoxy-4-(2-sulfanylethyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,6-dimethoxy-4-(2-sulfanylethyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,6-dimethoxy-4-(2-sulfanylethyl)phenyl] 4-methylbenzenesulfonate is COc1cc(CCS)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2,6-dimethoxy-4-(2-sulfanylethyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is QVIKLXGIJTUVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5S2/c1-12-4-6-14(7-5-12)24(18,19)22-17-15(20-2)10-13(8-9-23)11-16(17)21-3/h4-7,10-11,23H,8-9H2,1-3H3.
What are the key properties of [2,6-dimethoxy-4-(2-sulfanylethyl)phenyl] 4-methylbenzenesulfonate?
[2,6-dimethoxy-4-(2-sulfanylethyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 368.48 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-4-(2-sulfanylethyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 45112649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).