2-methyloctan-4-yl sulfamate

C9H21NO3S — CID 91862954

IUPAC2-methyloctan-4-yl sulfamate
SMILESCCCCC(CC(C)C)OS(N)(=O)=O
InChIInChI=1S/C9H21NO3S/c1-4-5-6-9(7-8(2)3)13-14(10,11)12/h8-9H,4-7H2,1-3H3,(H2,10,11,12)
InChIKeyYJEOXLLRVIDXIZ-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.81
Rot. Bonds7

About 2-methyloctan-4-yl sulfamate

2-methyloctan-4-yl sulfamate (PubChem CID 91862954) has the molecular formula C9H21NO3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-methyloctan-4-yl sulfamate.

Molecular Properties

Compound Name2-methyloctan-4-yl sulfamate
PubChem CID91862954
Molecular FormulaC9H21NO3S
Molecular Weight223.34 g/mol
Exact Mass223.12
IUPAC Name2-methyloctan-4-yl sulfamate
SMILESCCCCC(CC(C)C)OS(N)(=O)=O
InChIInChI=1S/C9H21NO3S/c1-4-5-6-9(7-8(2)3)13-14(10,11)12/h8-9H,4-7H2,1-3H3,(H2,10,11,12)
InChIKeyYJEOXLLRVIDXIZ-UHFFFAOYSA-N
XLogP1.81
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyloctan-4-yl sulfamate?
The IUPAC name of 2-methyloctan-4-yl sulfamate (CID 91862954) is 2-methyloctan-4-yl sulfamate.
What is the SMILES notation for 2-methyloctan-4-yl sulfamate?
The canonical SMILES for 2-methyloctan-4-yl sulfamate is CCCCC(CC(C)C)OS(N)(=O)=O.
What is the InChIKey of 2-methyloctan-4-yl sulfamate?
The InChIKey is YJEOXLLRVIDXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3S/c1-4-5-6-9(7-8(2)3)13-14(10,11)12/h8-9H,4-7H2,1-3H3,(H2,10,11,12).
What are the key properties of 2-methyloctan-4-yl sulfamate?
2-methyloctan-4-yl sulfamate has a molecular weight of 223.34 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloctan-4-yl sulfamate is sourced from PubChem (CID 91862954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).