2-[3-(2-chlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]ethyl sulfamate

C15H20ClNO5S — CID 90026864

IUPAC2-[3-(2-chlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]ethyl sulfamate
SMILESNS(=O)(=O)OCCC1OC2(CCCC2)OC1c1ccccc1Cl
InChIInChI=1S/C15H20ClNO5S/c16-12-6-2-1-5-11(12)14-13(7-10-20-23(17,18)19)21-15(22-14)8-3-4-9-15/h1-2,5-6,13-14H,3-4,7-10H2,(H2,17,18,19)
InChIKeyIDCRWWJQMDMCQE-UHFFFAOYSA-N
MW361.85 g/mol
LogP2.68
Rot. Bonds5

About 2-[3-(2-chlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]ethyl sulfamate

2-[3-(2-chlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]ethyl sulfamate (PubChem CID 90026864) has the molecular formula C15H20ClNO5S and a molecular weight of 361.85 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]ethyl sulfamate.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]ethyl sulfamate
PubChem CID90026864
Molecular FormulaC15H20ClNO5S
Molecular Weight361.85 g/mol
Exact Mass361.08
IUPAC Name2-[3-(2-chlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]ethyl sulfamate
SMILESNS(=O)(=O)OCCC1OC2(CCCC2)OC1c1ccccc1Cl
InChIInChI=1S/C15H20ClNO5S/c16-12-6-2-1-5-11(12)14-13(7-10-20-23(17,18)19)21-15(22-14)8-3-4-9-15/h1-2,5-6,13-14H,3-4,7-10H2,(H2,17,18,19)
InChIKeyIDCRWWJQMDMCQE-UHFFFAOYSA-N
XLogP2.68
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]ethyl sulfamate?
The IUPAC name of 2-[3-(2-chlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]ethyl sulfamate (CID 90026864) is 2-[3-(2-chlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]ethyl sulfamate.
What is the SMILES notation for 2-[3-(2-chlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]ethyl sulfamate?
The canonical SMILES for 2-[3-(2-chlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]ethyl sulfamate is NS(=O)(=O)OCCC1OC2(CCCC2)OC1c1ccccc1Cl.
What is the InChIKey of 2-[3-(2-chlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]ethyl sulfamate?
The InChIKey is IDCRWWJQMDMCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO5S/c16-12-6-2-1-5-11(12)14-13(7-10-20-23(17,18)19)21-15(22-14)8-3-4-9-15/h1-2,5-6,13-14H,3-4,7-10H2,(H2,17,18,19).
What are the key properties of 2-[3-(2-chlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]ethyl sulfamate?
2-[3-(2-chlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]ethyl sulfamate has a molecular weight of 361.85 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]ethyl sulfamate is sourced from PubChem (CID 90026864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).