(2,2,8-trimethyl-4H-1,3-benzodioxin-4-yl)methyl sulfamate

C12H17NO5S — CID 134289360

IUPAC(2,2,8-trimethyl-4H-1,3-benzodioxin-4-yl)methyl sulfamate
SMILESCc1cccc2c1OC(C)(C)OC2COS(N)(=O)=O
InChIInChI=1S/C12H17NO5S/c1-8-5-4-6-9-10(7-16-19(13,14)15)17-12(2,3)18-11(8)9/h4-6,10H,7H2,1-3H3,(H2,13,14,15)
InChIKeyNEZMVODYOPWNRP-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.40
Rot. Bonds3

About (2,2,8-trimethyl-4H-1,3-benzodioxin-4-yl)methyl sulfamate

(2,2,8-trimethyl-4H-1,3-benzodioxin-4-yl)methyl sulfamate (PubChem CID 134289360) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is (2,2,8-trimethyl-4H-1,3-benzodioxin-4-yl)methyl sulfamate.

Molecular Properties

Compound Name(2,2,8-trimethyl-4H-1,3-benzodioxin-4-yl)methyl sulfamate
PubChem CID134289360
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name(2,2,8-trimethyl-4H-1,3-benzodioxin-4-yl)methyl sulfamate
SMILESCc1cccc2c1OC(C)(C)OC2COS(N)(=O)=O
InChIInChI=1S/C12H17NO5S/c1-8-5-4-6-9-10(7-16-19(13,14)15)17-12(2,3)18-11(8)9/h4-6,10H,7H2,1-3H3,(H2,13,14,15)
InChIKeyNEZMVODYOPWNRP-UHFFFAOYSA-N
XLogP1.40
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(4S)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methyl sulfamate
CID 122638233
[(4S,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate
CID 91810302
(7-fluoro-2,2-dimethyl-4,5-dihydro-1,3-benzodioxepin-4-yl)methyl sulfamate
CID 122638195
sodium [(4R)-6-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methoxysulfonylazanide
CID 140749008
3-(2,3,7-trimethyl-3H-1-benzofuran-2-yl)pentanedioic acid
CID 23468902
2-(8-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl)ethanol
CID 118142415
[5-(2-aminophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl sulfamate
CID 90026561
[3-(2-fluorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate
CID 90026272
bis(spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-ylmethyl) sulfate
CID 134279644
[(4S)-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methylsulfamic acid
CID 134279582
[5-(2-chloropyrimidin-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate
CID 122638348
[(1R,2S,4R)-4-[[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 24829871

Frequently Asked Questions

What is the IUPAC name of (2,2,8-trimethyl-4H-1,3-benzodioxin-4-yl)methyl sulfamate?
The IUPAC name of (2,2,8-trimethyl-4H-1,3-benzodioxin-4-yl)methyl sulfamate (CID 134289360) is (2,2,8-trimethyl-4H-1,3-benzodioxin-4-yl)methyl sulfamate.
What is the SMILES notation for (2,2,8-trimethyl-4H-1,3-benzodioxin-4-yl)methyl sulfamate?
The canonical SMILES for (2,2,8-trimethyl-4H-1,3-benzodioxin-4-yl)methyl sulfamate is Cc1cccc2c1OC(C)(C)OC2COS(N)(=O)=O.
What is the InChIKey of (2,2,8-trimethyl-4H-1,3-benzodioxin-4-yl)methyl sulfamate?
The InChIKey is NEZMVODYOPWNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-8-5-4-6-9-10(7-16-19(13,14)15)17-12(2,3)18-11(8)9/h4-6,10H,7H2,1-3H3,(H2,13,14,15).
What are the key properties of (2,2,8-trimethyl-4H-1,3-benzodioxin-4-yl)methyl sulfamate?
(2,2,8-trimethyl-4H-1,3-benzodioxin-4-yl)methyl sulfamate has a molecular weight of 287.34 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,8-trimethyl-4H-1,3-benzodioxin-4-yl)methyl sulfamate is sourced from PubChem (CID 134289360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).