2-phenoxyethyl N-methylsulfonylsulfamate

C9H13NO6S2 — CID 164746801

IUPAC2-phenoxyethyl N-methylsulfonylsulfamate
SMILESCS(=O)(=O)NS(=O)(=O)OCCOc1ccccc1
InChIInChI=1S/C9H13NO6S2/c1-17(11,12)10-18(13,14)16-8-7-15-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyCZIOPJRTQCMLEJ-UHFFFAOYSA-N
MW295.34 g/mol
LogP-0.12
Rot. Bonds7

About 2-phenoxyethyl N-methylsulfonylsulfamate

2-phenoxyethyl N-methylsulfonylsulfamate (PubChem CID 164746801) has the molecular formula C9H13NO6S2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-phenoxyethyl N-methylsulfonylsulfamate.

Molecular Properties

Compound Name2-phenoxyethyl N-methylsulfonylsulfamate
PubChem CID164746801
Molecular FormulaC9H13NO6S2
Molecular Weight295.34 g/mol
Exact Mass295.02
IUPAC Name2-phenoxyethyl N-methylsulfonylsulfamate
SMILESCS(=O)(=O)NS(=O)(=O)OCCOc1ccccc1
InChIInChI=1S/C9H13NO6S2/c1-17(11,12)10-18(13,14)16-8-7-15-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyCZIOPJRTQCMLEJ-UHFFFAOYSA-N
XLogP-0.12
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyethyl N-(trifluoromethylsulfonyl)sulfamate
CID 122661192
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N-(2-phenoxyethoxy)methanamine
CID 117126931
2-phenoxyethyl 4-bromobenzenesulfonate
CID 139894259
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CID 6461834
nonyl 2-phenoxyethoxy sulfate
CID 158912103
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hydroxy-oxo-(3-phenoxypropoxy)-sulfanylidene-λ6-sulfane
CID 54414748

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl N-methylsulfonylsulfamate?
The IUPAC name of 2-phenoxyethyl N-methylsulfonylsulfamate (CID 164746801) is 2-phenoxyethyl N-methylsulfonylsulfamate.
What is the SMILES notation for 2-phenoxyethyl N-methylsulfonylsulfamate?
The canonical SMILES for 2-phenoxyethyl N-methylsulfonylsulfamate is CS(=O)(=O)NS(=O)(=O)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl N-methylsulfonylsulfamate?
The InChIKey is CZIOPJRTQCMLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO6S2/c1-17(11,12)10-18(13,14)16-8-7-15-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3.
What are the key properties of 2-phenoxyethyl N-methylsulfonylsulfamate?
2-phenoxyethyl N-methylsulfonylsulfamate has a molecular weight of 295.34 g/mol, XLogP of -0.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl N-methylsulfonylsulfamate is sourced from PubChem (CID 164746801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).