[(4S)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methyl sulfamate

C14H18ClNO5S — CID 122638233

IUPAC[(4S)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1OC2(CCCCC2)Oc2c(Cl)cccc21
InChIInChI=1S/C14H18ClNO5S/c15-11-6-4-5-10-12(9-19-22(16,17)18)20-14(21-13(10)11)7-2-1-3-8-14/h4-6,12H,1-3,7-9H2,(H2,16,17,18)/t12-/m1/s1
InChIKeyVRUJUTSDWKSFBG-GFCCVEGCSA-N
MW347.82 g/mol
LogP2.67
Rot. Bonds3

About [(4S)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methyl sulfamate

[(4S)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methyl sulfamate (PubChem CID 122638233) has the molecular formula C14H18ClNO5S and a molecular weight of 347.82 g/mol. Its IUPAC name is [(4S)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methyl sulfamate.

Molecular Properties

Compound Name[(4S)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methyl sulfamate
PubChem CID122638233
Molecular FormulaC14H18ClNO5S
Molecular Weight347.82 g/mol
Exact Mass347.06
IUPAC Name[(4S)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1OC2(CCCCC2)Oc2c(Cl)cccc21
InChIInChI=1S/C14H18ClNO5S/c15-11-6-4-5-10-12(9-19-22(16,17)18)20-14(21-13(10)11)7-2-1-3-8-14/h4-6,12H,1-3,7-9H2,(H2,16,17,18)/t12-/m1/s1
InChIKeyVRUJUTSDWKSFBG-GFCCVEGCSA-N
XLogP2.67
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4S)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methyl sulfamate?
The IUPAC name of [(4S)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methyl sulfamate (CID 122638233) is [(4S)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methyl sulfamate.
What is the SMILES notation for [(4S)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methyl sulfamate?
The canonical SMILES for [(4S)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methyl sulfamate is NS(=O)(=O)OC[C@H]1OC2(CCCCC2)Oc2c(Cl)cccc21.
What is the InChIKey of [(4S)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methyl sulfamate?
The InChIKey is VRUJUTSDWKSFBG-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18ClNO5S/c15-11-6-4-5-10-12(9-19-22(16,17)18)20-14(21-13(10)11)7-2-1-3-8-14/h4-6,12H,1-3,7-9H2,(H2,16,17,18)/t12-/m1/s1.
What are the key properties of [(4S)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methyl sulfamate?
[(4S)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methyl sulfamate has a molecular weight of 347.82 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methyl sulfamate is sourced from PubChem (CID 122638233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).