dodecyl 2-sulfanyl-2-[(2,4,6-trimethoxyphenyl)sulfamoyl]acetate

C23H39NO7S2 — CID 57323340

IUPACdodecyl 2-sulfanyl-2-[(2,4,6-trimethoxyphenyl)sulfamoyl]acetate
SMILESCCCCCCCCCCCCOC(=O)C(S)S(=O)(=O)Nc1c(OC)cc(OC)cc1OC
InChIInChI=1S/C23H39NO7S2/c1-5-6-7-8-9-10-11-12-13-14-15-31-22(25)23(32)33(26,27)24-21-19(29-3)16-18(28-2)17-20(21)30-4/h16-17,23-24,32H,5-15H2,1-4H3
InChIKeyICWPNSYKNJJAEE-UHFFFAOYSA-N
MW505.70 g/mol
LogP5.17
Rot. Bonds18

About dodecyl 2-sulfanyl-2-[(2,4,6-trimethoxyphenyl)sulfamoyl]acetate

dodecyl 2-sulfanyl-2-[(2,4,6-trimethoxyphenyl)sulfamoyl]acetate (PubChem CID 57323340) has the molecular formula C23H39NO7S2 and a molecular weight of 505.70 g/mol. Its IUPAC name is dodecyl 2-sulfanyl-2-[(2,4,6-trimethoxyphenyl)sulfamoyl]acetate.

Molecular Properties

Compound Namedodecyl 2-sulfanyl-2-[(2,4,6-trimethoxyphenyl)sulfamoyl]acetate
PubChem CID57323340
Molecular FormulaC23H39NO7S2
Molecular Weight505.70 g/mol
Exact Mass505.22
IUPAC Namedodecyl 2-sulfanyl-2-[(2,4,6-trimethoxyphenyl)sulfamoyl]acetate
SMILESCCCCCCCCCCCCOC(=O)C(S)S(=O)(=O)Nc1c(OC)cc(OC)cc1OC
InChIInChI=1S/C23H39NO7S2/c1-5-6-7-8-9-10-11-12-13-14-15-31-22(25)23(32)33(26,27)24-21-19(29-3)16-18(28-2)17-20(21)30-4/h16-17,23-24,32H,5-15H2,1-4H3
InChIKeyICWPNSYKNJJAEE-UHFFFAOYSA-N
XLogP5.17
TPSA100.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.70
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 10367516
2-hexoxy-1,3,5-trimethoxybenzene
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2,2-dimethyl-N-(2,4,6-trimethoxyphenyl)octadecanamide
CID 14276081
octyl 3,4,5-trimethoxybenzoate
CID 54343365
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
(E)-N-(2,4,6-trimethoxyphenyl)icos-11-enamide
CID 67862538
(Z)-N-(2,4,6-trimethoxyphenyl)octadec-9-enamide
CID 14157095
dodecyl 11-[2-(11-dodecoxy-11-oxoundecoxy)-4-methoxyphenoxy]undecanoate
CID 58828272
1-(2,4,6-trimethoxyphenyl)dodecan-1-one
CID 11617254
ethyl 2-[(2,4,6-trimethoxyphenyl)methylidene]decanoate
CID 73040885
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824
hexadecyl 4-amino-3-methoxybenzoate
CID 154161759

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-sulfanyl-2-[(2,4,6-trimethoxyphenyl)sulfamoyl]acetate?
The IUPAC name of dodecyl 2-sulfanyl-2-[(2,4,6-trimethoxyphenyl)sulfamoyl]acetate (CID 57323340) is dodecyl 2-sulfanyl-2-[(2,4,6-trimethoxyphenyl)sulfamoyl]acetate.
What is the SMILES notation for dodecyl 2-sulfanyl-2-[(2,4,6-trimethoxyphenyl)sulfamoyl]acetate?
The canonical SMILES for dodecyl 2-sulfanyl-2-[(2,4,6-trimethoxyphenyl)sulfamoyl]acetate is CCCCCCCCCCCCOC(=O)C(S)S(=O)(=O)Nc1c(OC)cc(OC)cc1OC.
What is the InChIKey of dodecyl 2-sulfanyl-2-[(2,4,6-trimethoxyphenyl)sulfamoyl]acetate?
The InChIKey is ICWPNSYKNJJAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO7S2/c1-5-6-7-8-9-10-11-12-13-14-15-31-22(25)23(32)33(26,27)24-21-19(29-3)16-18(28-2)17-20(21)30-4/h16-17,23-24,32H,5-15H2,1-4H3.
What are the key properties of dodecyl 2-sulfanyl-2-[(2,4,6-trimethoxyphenyl)sulfamoyl]acetate?
dodecyl 2-sulfanyl-2-[(2,4,6-trimethoxyphenyl)sulfamoyl]acetate has a molecular weight of 505.70 g/mol, XLogP of 5.17, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-sulfanyl-2-[(2,4,6-trimethoxyphenyl)sulfamoyl]acetate is sourced from PubChem (CID 57323340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).