[(2S,3S)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-3-yl]methyl sulfamate

C16H22ClNO5S — CID 118151907

IUPAC[(2S,3S)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-3-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1OC2(CCCCC2)O[C@H]1Cc1ccccc1Cl
InChIInChI=1S/C16H22ClNO5S/c17-13-7-3-2-6-12(13)10-14-15(11-21-24(18,19)20)23-16(22-14)8-4-1-5-9-16/h2-3,6-7,14-15H,1,4-5,8-11H2,(H2,18,19,20)/t14-,15-/m0/s1
InChIKeyIIIAPVABXZRPLO-GJZGRUSLSA-N
MW375.87 g/mol
LogP2.55
Rot. Bonds5

About [(2S,3S)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-3-yl]methyl sulfamate

[(2S,3S)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-3-yl]methyl sulfamate (PubChem CID 118151907) has the molecular formula C16H22ClNO5S and a molecular weight of 375.87 g/mol. Its IUPAC name is [(2S,3S)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-3-yl]methyl sulfamate.

Molecular Properties

Compound Name[(2S,3S)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-3-yl]methyl sulfamate
PubChem CID118151907
Molecular FormulaC16H22ClNO5S
Molecular Weight375.87 g/mol
Exact Mass375.09
IUPAC Name[(2S,3S)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-3-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1OC2(CCCCC2)O[C@H]1Cc1ccccc1Cl
InChIInChI=1S/C16H22ClNO5S/c17-13-7-3-2-6-12(13)10-14-15(11-21-24(18,19)20)23-16(22-14)8-4-1-5-9-16/h2-3,6-7,14-15H,1,4-5,8-11H2,(H2,18,19,20)/t14-,15-/m0/s1
InChIKeyIIIAPVABXZRPLO-GJZGRUSLSA-N
XLogP2.55
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.87
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-3-yl]methyl sulfamate?
The IUPAC name of [(2S,3S)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-3-yl]methyl sulfamate (CID 118151907) is [(2S,3S)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-3-yl]methyl sulfamate.
What is the SMILES notation for [(2S,3S)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-3-yl]methyl sulfamate?
The canonical SMILES for [(2S,3S)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-3-yl]methyl sulfamate is NS(=O)(=O)OC[C@@H]1OC2(CCCCC2)O[C@H]1Cc1ccccc1Cl.
What is the InChIKey of [(2S,3S)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-3-yl]methyl sulfamate?
The InChIKey is IIIAPVABXZRPLO-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H22ClNO5S/c17-13-7-3-2-6-12(13)10-14-15(11-21-24(18,19)20)23-16(22-14)8-4-1-5-9-16/h2-3,6-7,14-15H,1,4-5,8-11H2,(H2,18,19,20)/t14-,15-/m0/s1.
What are the key properties of [(2S,3S)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-3-yl]methyl sulfamate?
[(2S,3S)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-3-yl]methyl sulfamate has a molecular weight of 375.87 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-3-yl]methyl sulfamate is sourced from PubChem (CID 118151907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).