[4-methoxycarbonyl-2-(2-methoxyethoxy)-3-methylphenyl]methanesulfinate

C13H17O6S- — CID 174554531

IUPAC[4-methoxycarbonyl-2-(2-methoxyethoxy)-3-methylphenyl]methanesulfinate
SMILESCOCCOc1c(CS(=O)[O-])ccc(C(=O)OC)c1C
InChIInChI=1S/C13H18O6S/c1-9-11(13(14)18-3)5-4-10(8-20(15)16)12(9)19-7-6-17-2/h4-5H,6-8H2,1-3H3,(H,15,16)/p-1
InChIKeyNWSNNSNXMAXQGA-UHFFFAOYSA-M
MW301.34 g/mol
LogP1.19
Rot. Bonds7

About [4-methoxycarbonyl-2-(2-methoxyethoxy)-3-methylphenyl]methanesulfinate

[4-methoxycarbonyl-2-(2-methoxyethoxy)-3-methylphenyl]methanesulfinate (PubChem CID 174554531) has the molecular formula C13H17O6S- and a molecular weight of 301.34 g/mol. Its IUPAC name is [4-methoxycarbonyl-2-(2-methoxyethoxy)-3-methylphenyl]methanesulfinate.

Molecular Properties

Compound Name[4-methoxycarbonyl-2-(2-methoxyethoxy)-3-methylphenyl]methanesulfinate
PubChem CID174554531
Molecular FormulaC13H17O6S-
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name[4-methoxycarbonyl-2-(2-methoxyethoxy)-3-methylphenyl]methanesulfinate
SMILESCOCCOc1c(CS(=O)[O-])ccc(C(=O)OC)c1C
InChIInChI=1S/C13H18O6S/c1-9-11(13(14)18-3)5-4-10(8-20(15)16)12(9)19-7-6-17-2/h4-5H,6-8H2,1-3H3,(H,15,16)/p-1
InChIKeyNWSNNSNXMAXQGA-UHFFFAOYSA-M
XLogP1.19
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-methoxycarbonyl-2-(2-methoxyethoxy)-3-methylphenyl]methanesulfinate?
The IUPAC name of [4-methoxycarbonyl-2-(2-methoxyethoxy)-3-methylphenyl]methanesulfinate (CID 174554531) is [4-methoxycarbonyl-2-(2-methoxyethoxy)-3-methylphenyl]methanesulfinate.
What is the SMILES notation for [4-methoxycarbonyl-2-(2-methoxyethoxy)-3-methylphenyl]methanesulfinate?
The canonical SMILES for [4-methoxycarbonyl-2-(2-methoxyethoxy)-3-methylphenyl]methanesulfinate is COCCOc1c(CS(=O)[O-])ccc(C(=O)OC)c1C.
What is the InChIKey of [4-methoxycarbonyl-2-(2-methoxyethoxy)-3-methylphenyl]methanesulfinate?
The InChIKey is NWSNNSNXMAXQGA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18O6S/c1-9-11(13(14)18-3)5-4-10(8-20(15)16)12(9)19-7-6-17-2/h4-5H,6-8H2,1-3H3,(H,15,16)/p-1.
What are the key properties of [4-methoxycarbonyl-2-(2-methoxyethoxy)-3-methylphenyl]methanesulfinate?
[4-methoxycarbonyl-2-(2-methoxyethoxy)-3-methylphenyl]methanesulfinate has a molecular weight of 301.34 g/mol, XLogP of 1.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxycarbonyl-2-(2-methoxyethoxy)-3-methylphenyl]methanesulfinate is sourced from PubChem (CID 174554531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).