chloro methanesulfinate;methyl N-(N-methoxycarbonyl-N'-methylsulfonylcarbamimidoyl)carbamate

C7H14ClN3O8S2 — CID 90866834

IUPACchloro methanesulfinate;methyl N-(N-methoxycarbonyl-N'-methylsulfonylcarbamimidoyl)carbamate
SMILESCOC(=O)NC(=NS(C)(=O)=O)NC(=O)OC.CS(=O)OCl
InChIInChI=1S/C6H11N3O6S.CH3ClO2S/c1-14-5(10)7-4(8-6(11)15-2)9-16(3,12)13;1-5(3)4-2/h1-3H3,(H2,7,8,9,10,11);1H3
InChIKeyLACKOVZZJJVTIA-UHFFFAOYSA-N
MW367.79 g/mol
LogP-0.54
Rot. Bonds2

About chloro methanesulfinate;methyl N-(N-methoxycarbonyl-N'-methylsulfonylcarbamimidoyl)carbamate

chloro methanesulfinate;methyl N-(N-methoxycarbonyl-N'-methylsulfonylcarbamimidoyl)carbamate (PubChem CID 90866834) has the molecular formula C7H14ClN3O8S2 and a molecular weight of 367.79 g/mol. Its IUPAC name is chloro methanesulfinate;methyl N-(N-methoxycarbonyl-N'-methylsulfonylcarbamimidoyl)carbamate.

Molecular Properties

Compound Namechloro methanesulfinate;methyl N-(N-methoxycarbonyl-N'-methylsulfonylcarbamimidoyl)carbamate
PubChem CID90866834
Molecular FormulaC7H14ClN3O8S2
Molecular Weight367.79 g/mol
Exact Mass366.99
IUPAC Namechloro methanesulfinate;methyl N-(N-methoxycarbonyl-N'-methylsulfonylcarbamimidoyl)carbamate
SMILESCOC(=O)NC(=NS(C)(=O)=O)NC(=O)OC.CS(=O)OCl
InChIInChI=1S/C6H11N3O6S.CH3ClO2S/c1-14-5(10)7-4(8-6(11)15-2)9-16(3,12)13;1-5(3)4-2/h1-3H3,(H2,7,8,9,10,11);1H3
InChIKeyLACKOVZZJJVTIA-UHFFFAOYSA-N
XLogP-0.54
TPSA149.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloro methanesulfinate;methyl N-(N-methoxycarbonyl-N'-methylsulfonylcarbamimidoyl)carbamate?
The IUPAC name of chloro methanesulfinate;methyl N-(N-methoxycarbonyl-N'-methylsulfonylcarbamimidoyl)carbamate (CID 90866834) is chloro methanesulfinate;methyl N-(N-methoxycarbonyl-N'-methylsulfonylcarbamimidoyl)carbamate.
What is the SMILES notation for chloro methanesulfinate;methyl N-(N-methoxycarbonyl-N'-methylsulfonylcarbamimidoyl)carbamate?
The canonical SMILES for chloro methanesulfinate;methyl N-(N-methoxycarbonyl-N'-methylsulfonylcarbamimidoyl)carbamate is COC(=O)NC(=NS(C)(=O)=O)NC(=O)OC.CS(=O)OCl.
What is the InChIKey of chloro methanesulfinate;methyl N-(N-methoxycarbonyl-N'-methylsulfonylcarbamimidoyl)carbamate?
The InChIKey is LACKOVZZJJVTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O6S.CH3ClO2S/c1-14-5(10)7-4(8-6(11)15-2)9-16(3,12)13;1-5(3)4-2/h1-3H3,(H2,7,8,9,10,11);1H3.
What are the key properties of chloro methanesulfinate;methyl N-(N-methoxycarbonyl-N'-methylsulfonylcarbamimidoyl)carbamate?
chloro methanesulfinate;methyl N-(N-methoxycarbonyl-N'-methylsulfonylcarbamimidoyl)carbamate has a molecular weight of 367.79 g/mol, XLogP of -0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for chloro methanesulfinate;methyl N-(N-methoxycarbonyl-N'-methylsulfonylcarbamimidoyl)carbamate is sourced from PubChem (CID 90866834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).