2-spiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-ylethylsulfamic acid

C15H21NO5S — CID 134279612

IUPAC2-spiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-ylethylsulfamic acid
SMILESO=S(=O)(O)NCCC1OC2(CCCCC2)Oc2ccccc21
InChIInChI=1S/C15H21NO5S/c17-22(18,19)16-11-8-14-12-6-2-3-7-13(12)20-15(21-14)9-4-1-5-10-15/h2-3,6-7,14,16H,1,4-5,8-11H2,(H,17,18,19)
InChIKeyQZFCYNYPPCMWFX-UHFFFAOYSA-N
MW327.40 g/mol
LogP2.58
Rot. Bonds4

About 2-spiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-ylethylsulfamic acid

2-spiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-ylethylsulfamic acid (PubChem CID 134279612) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is 2-spiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-ylethylsulfamic acid.

Molecular Properties

Compound Name2-spiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-ylethylsulfamic acid
PubChem CID134279612
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name2-spiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-ylethylsulfamic acid
SMILESO=S(=O)(O)NCCC1OC2(CCCCC2)Oc2ccccc21
InChIInChI=1S/C15H21NO5S/c17-22(18,19)16-11-8-14-12-6-2-3-7-13(12)20-15(21-14)9-4-1-5-10-15/h2-3,6-7,14,16H,1,4-5,8-11H2,(H,17,18,19)
InChIKeyQZFCYNYPPCMWFX-UHFFFAOYSA-N
XLogP2.58
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-spiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-ylethylsulfamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4R)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methylsulfamic acid
CID 134279607
[(4S)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methylsulfamic acid
CID 134279606
(8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl)methylsulfamic acid
CID 134279623
bis(spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-ylmethyl) sulfate
CID 134279644
[(4S)-spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-yl]methyl hydrogen sulfite
CID 134279625
2-[(2S,3S)-3-phenyl-1,4-dioxaspiro[4.5]decan-2-yl]ethylsulfamic acid
CID 158105413
[(4S)-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methylsulfamic acid
CID 134279582
[(4S)-spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-yl]methyl sulfite
CID 134279624
[3-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methylsulfamic acid
CID 129068517
[(4S)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methyl sulfamate
CID 122638233
2-(2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl)ethylsulfamic acid
CID 129068509
N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]methanesulfonamide
CID 95706500

Frequently Asked Questions

What is the IUPAC name of 2-spiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-ylethylsulfamic acid?
The IUPAC name of 2-spiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-ylethylsulfamic acid (CID 134279612) is 2-spiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-ylethylsulfamic acid.
What is the SMILES notation for 2-spiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-ylethylsulfamic acid?
The canonical SMILES for 2-spiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-ylethylsulfamic acid is O=S(=O)(O)NCCC1OC2(CCCCC2)Oc2ccccc21.
What is the InChIKey of 2-spiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-ylethylsulfamic acid?
The InChIKey is QZFCYNYPPCMWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c17-22(18,19)16-11-8-14-12-6-2-3-7-13(12)20-15(21-14)9-4-1-5-10-15/h2-3,6-7,14,16H,1,4-5,8-11H2,(H,17,18,19).
What are the key properties of 2-spiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-ylethylsulfamic acid?
2-spiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-ylethylsulfamic acid has a molecular weight of 327.40 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-spiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-ylethylsulfamic acid is sourced from PubChem (CID 134279612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).