[(1S,2S)-1-(2,6-dichlorophenyl)-1-(methoxymethoxy)butan-2-yl] sulfamate

C12H17Cl2NO5S — CID 139319432

IUPAC[(1S,2S)-1-(2,6-dichlorophenyl)-1-(methoxymethoxy)butan-2-yl] sulfamate
SMILESCC[C@H](OS(N)(=O)=O)[C@@H](OCOC)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H17Cl2NO5S/c1-3-10(20-21(15,16)17)12(19-7-18-2)11-8(13)5-4-6-9(11)14/h4-6,10,12H,3,7H2,1-2H3,(H2,15,16,17)/t10-,12+/m0/s1
InChIKeyRLDWBFRJQLDSID-CMPLNLGQSA-N
MW358.24 g/mol
LogP2.65
Rot. Bonds8

About [(1S,2S)-1-(2,6-dichlorophenyl)-1-(methoxymethoxy)butan-2-yl] sulfamate

[(1S,2S)-1-(2,6-dichlorophenyl)-1-(methoxymethoxy)butan-2-yl] sulfamate (PubChem CID 139319432) has the molecular formula C12H17Cl2NO5S and a molecular weight of 358.24 g/mol. Its IUPAC name is [(1S,2S)-1-(2,6-dichlorophenyl)-1-(methoxymethoxy)butan-2-yl] sulfamate.

Molecular Properties

Compound Name[(1S,2S)-1-(2,6-dichlorophenyl)-1-(methoxymethoxy)butan-2-yl] sulfamate
PubChem CID139319432
Molecular FormulaC12H17Cl2NO5S
Molecular Weight358.24 g/mol
Exact Mass357.02
IUPAC Name[(1S,2S)-1-(2,6-dichlorophenyl)-1-(methoxymethoxy)butan-2-yl] sulfamate
SMILESCC[C@H](OS(N)(=O)=O)[C@@H](OCOC)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H17Cl2NO5S/c1-3-10(20-21(15,16)17)12(19-7-18-2)11-8(13)5-4-6-9(11)14/h4-6,10,12H,3,7H2,1-2H3,(H2,15,16,17)/t10-,12+/m0/s1
InChIKeyRLDWBFRJQLDSID-CMPLNLGQSA-N
XLogP2.65
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(2,6-dichlorophenyl)-1-(methoxymethoxy)butan-2-yl] sulfamate?
The IUPAC name of [(1S,2S)-1-(2,6-dichlorophenyl)-1-(methoxymethoxy)butan-2-yl] sulfamate (CID 139319432) is [(1S,2S)-1-(2,6-dichlorophenyl)-1-(methoxymethoxy)butan-2-yl] sulfamate.
What is the SMILES notation for [(1S,2S)-1-(2,6-dichlorophenyl)-1-(methoxymethoxy)butan-2-yl] sulfamate?
The canonical SMILES for [(1S,2S)-1-(2,6-dichlorophenyl)-1-(methoxymethoxy)butan-2-yl] sulfamate is CC[C@H](OS(N)(=O)=O)[C@@H](OCOC)c1c(Cl)cccc1Cl.
What is the InChIKey of [(1S,2S)-1-(2,6-dichlorophenyl)-1-(methoxymethoxy)butan-2-yl] sulfamate?
The InChIKey is RLDWBFRJQLDSID-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H17Cl2NO5S/c1-3-10(20-21(15,16)17)12(19-7-18-2)11-8(13)5-4-6-9(11)14/h4-6,10,12H,3,7H2,1-2H3,(H2,15,16,17)/t10-,12+/m0/s1.
What are the key properties of [(1S,2S)-1-(2,6-dichlorophenyl)-1-(methoxymethoxy)butan-2-yl] sulfamate?
[(1S,2S)-1-(2,6-dichlorophenyl)-1-(methoxymethoxy)butan-2-yl] sulfamate has a molecular weight of 358.24 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-(2,6-dichlorophenyl)-1-(methoxymethoxy)butan-2-yl] sulfamate is sourced from PubChem (CID 139319432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).