ethyl N-(2-hydroxy-4,4-dimethylpentyl)sulfamate

C9H21NO4S — CID 153475701

IUPACethyl N-(2-hydroxy-4,4-dimethylpentyl)sulfamate
SMILESCCOS(=O)(=O)NCC(O)CC(C)(C)C
InChIInChI=1S/C9H21NO4S/c1-5-14-15(12,13)10-7-8(11)6-9(2,3)4/h8,10-11H,5-7H2,1-4H3
InChIKeyXRAIZPNGAISEMW-UHFFFAOYSA-N
MW239.34 g/mol
LogP0.65
Rot. Bonds6

About ethyl N-(2-hydroxy-4,4-dimethylpentyl)sulfamate

ethyl N-(2-hydroxy-4,4-dimethylpentyl)sulfamate (PubChem CID 153475701) has the molecular formula C9H21NO4S and a molecular weight of 239.34 g/mol. Its IUPAC name is ethyl N-(2-hydroxy-4,4-dimethylpentyl)sulfamate.

Molecular Properties

Compound Nameethyl N-(2-hydroxy-4,4-dimethylpentyl)sulfamate
PubChem CID153475701
Molecular FormulaC9H21NO4S
Molecular Weight239.34 g/mol
Exact Mass239.12
IUPAC Nameethyl N-(2-hydroxy-4,4-dimethylpentyl)sulfamate
SMILESCCOS(=O)(=O)NCC(O)CC(C)(C)C
InChIInChI=1S/C9H21NO4S/c1-5-14-15(12,13)10-7-8(11)6-9(2,3)4/h8,10-11H,5-7H2,1-4H3
InChIKeyXRAIZPNGAISEMW-UHFFFAOYSA-N
XLogP0.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-hydroxy-4,4-dimethylpentyl)sulfamate?
The IUPAC name of ethyl N-(2-hydroxy-4,4-dimethylpentyl)sulfamate (CID 153475701) is ethyl N-(2-hydroxy-4,4-dimethylpentyl)sulfamate.
What is the SMILES notation for ethyl N-(2-hydroxy-4,4-dimethylpentyl)sulfamate?
The canonical SMILES for ethyl N-(2-hydroxy-4,4-dimethylpentyl)sulfamate is CCOS(=O)(=O)NCC(O)CC(C)(C)C.
What is the InChIKey of ethyl N-(2-hydroxy-4,4-dimethylpentyl)sulfamate?
The InChIKey is XRAIZPNGAISEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO4S/c1-5-14-15(12,13)10-7-8(11)6-9(2,3)4/h8,10-11H,5-7H2,1-4H3.
What are the key properties of ethyl N-(2-hydroxy-4,4-dimethylpentyl)sulfamate?
ethyl N-(2-hydroxy-4,4-dimethylpentyl)sulfamate has a molecular weight of 239.34 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-hydroxy-4,4-dimethylpentyl)sulfamate is sourced from PubChem (CID 153475701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).