[3-methoxy-4-[methoxysulfonyloxy(dimethyl)-lambda4-sulfanyl]phenyl] N,N-dimethylcarbamate

C13H21NO7S2 — CID 12889728

IUPAC[3-methoxy-4-[methoxysulfonyloxy(dimethyl)-lambda4-sulfanyl]phenyl] N,N-dimethylcarbamate
SMILESCOc1cc(OC(=O)N(C)C)ccc1S(C)(C)OS(=O)(=O)OC
InChIInChI=1S/C13H21NO7S2/c1-14(2)13(15)20-10-7-8-12(11(9-10)18-3)22(5,6)21-23(16,17)19-4/h7-9H,1-6H3
InChIKeyICLXYXSCARVOOH-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.00
Rot. Bonds6

About [3-methoxy-4-[methoxysulfonyloxy(dimethyl)-lambda4-sulfanyl]phenyl] N,N-dimethylcarbamate

[3-methoxy-4-[methoxysulfonyloxy(dimethyl)-lambda4-sulfanyl]phenyl] N,N-dimethylcarbamate (PubChem CID 12889728) has the molecular formula C13H21NO7S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is [3-methoxy-4-[methoxysulfonyloxy(dimethyl)-lambda4-sulfanyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-methoxy-4-[methoxysulfonyloxy(dimethyl)-lambda4-sulfanyl]phenyl] N,N-dimethylcarbamate
PubChem CID12889728
Molecular FormulaC13H21NO7S2
Molecular Weight367.45 g/mol
Exact Mass367.08
IUPAC Name[3-methoxy-4-[methoxysulfonyloxy(dimethyl)-lambda4-sulfanyl]phenyl] N,N-dimethylcarbamate
SMILESCOc1cc(OC(=O)N(C)C)ccc1S(C)(C)OS(=O)(=O)OC
InChIInChI=1S/C13H21NO7S2/c1-14(2)13(15)20-10-7-8-12(11(9-10)18-3)22(5,6)21-23(16,17)19-4/h7-9H,1-6H3
InChIKeyICLXYXSCARVOOH-UHFFFAOYSA-N
XLogP2.00
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[methoxysulfonyloxy(dimethyl)-lambda4-sulfanyl]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [3-methoxy-4-[methoxysulfonyloxy(dimethyl)-lambda4-sulfanyl]phenyl] N,N-dimethylcarbamate (CID 12889728) is [3-methoxy-4-[methoxysulfonyloxy(dimethyl)-lambda4-sulfanyl]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-methoxy-4-[methoxysulfonyloxy(dimethyl)-lambda4-sulfanyl]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [3-methoxy-4-[methoxysulfonyloxy(dimethyl)-lambda4-sulfanyl]phenyl] N,N-dimethylcarbamate is COc1cc(OC(=O)N(C)C)ccc1S(C)(C)OS(=O)(=O)OC.
What is the InChIKey of [3-methoxy-4-[methoxysulfonyloxy(dimethyl)-lambda4-sulfanyl]phenyl] N,N-dimethylcarbamate?
The InChIKey is ICLXYXSCARVOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO7S2/c1-14(2)13(15)20-10-7-8-12(11(9-10)18-3)22(5,6)21-23(16,17)19-4/h7-9H,1-6H3.
What are the key properties of [3-methoxy-4-[methoxysulfonyloxy(dimethyl)-lambda4-sulfanyl]phenyl] N,N-dimethylcarbamate?
[3-methoxy-4-[methoxysulfonyloxy(dimethyl)-lambda4-sulfanyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 367.45 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[methoxysulfonyloxy(dimethyl)-lambda4-sulfanyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 12889728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).