[(4S)-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methylsulfamic acid

C11H15NO5S — CID 134279582

IUPAC[(4S)-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methylsulfamic acid
SMILESCC1(C)Oc2ccccc2[C@@H](CNS(=O)(=O)O)O1
InChIInChI=1S/C11H15NO5S/c1-11(2)16-9-6-4-3-5-8(9)10(17-11)7-12-18(13,14)15/h3-6,10,12H,7H2,1-2H3,(H,13,14,15)/t10-/m1/s1
InChIKeyJQJYRHFWHPLLSX-SNVBAGLBSA-N
MW273.31 g/mol
LogP1.27
Rot. Bonds3

About [(4S)-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methylsulfamic acid

[(4S)-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methylsulfamic acid (PubChem CID 134279582) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is [(4S)-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methylsulfamic acid.

Molecular Properties

Compound Name[(4S)-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methylsulfamic acid
PubChem CID134279582
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name[(4S)-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methylsulfamic acid
SMILESCC1(C)Oc2ccccc2[C@@H](CNS(=O)(=O)O)O1
InChIInChI=1S/C11H15NO5S/c1-11(2)16-9-6-4-3-5-8(9)10(17-11)7-12-18(13,14)15/h3-6,10,12H,7H2,1-2H3,(H,13,14,15)/t10-/m1/s1
InChIKeyJQJYRHFWHPLLSX-SNVBAGLBSA-N
XLogP1.27
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-spiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-ylethylsulfamic acid
CID 134279612
[(4R)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methylsulfamic acid
CID 134279607
tert-butyl-[[(4R)-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methoxy]-dimethylsilane
CID 140749012
[3-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methylsulfamic acid
CID 129068517
bis(spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-ylmethyl) sulfate
CID 134279644
2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-N-ethylethanesulfonamide
CID 106334729
6-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]hexan-1-ol
CID 107849705
2-(2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl)ethylsulfamic acid
CID 129068509
sodium [(4R)-6-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methoxysulfonylazanide
CID 140749008
2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]propan-1-ol
CID 106700871
2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-N,N-dimethylethanesulfonamide
CID 106336127
ethane;2,2,3-trimethyl-3,4-dihydrochromen-4-ol
CID 90742078

Frequently Asked Questions

What is the IUPAC name of [(4S)-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methylsulfamic acid?
The IUPAC name of [(4S)-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methylsulfamic acid (CID 134279582) is [(4S)-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methylsulfamic acid.
What is the SMILES notation for [(4S)-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methylsulfamic acid?
The canonical SMILES for [(4S)-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methylsulfamic acid is CC1(C)Oc2ccccc2[C@@H](CNS(=O)(=O)O)O1.
What is the InChIKey of [(4S)-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methylsulfamic acid?
The InChIKey is JQJYRHFWHPLLSX-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-11(2)16-9-6-4-3-5-8(9)10(17-11)7-12-18(13,14)15/h3-6,10,12H,7H2,1-2H3,(H,13,14,15)/t10-/m1/s1.
What are the key properties of [(4S)-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methylsulfamic acid?
[(4S)-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methylsulfamic acid has a molecular weight of 273.31 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methylsulfamic acid is sourced from PubChem (CID 134279582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).