[3-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methylsulfamic acid

C16H23NO5S — CID 129068517

IUPAC[3-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methylsulfamic acid
SMILESCc1ccccc1C1OC2(CCCCC2)OC1CNS(=O)(=O)O
InChIInChI=1S/C16H23NO5S/c1-12-7-3-4-8-13(12)15-14(11-17-23(18,19)20)21-16(22-15)9-5-2-6-10-16/h3-4,7-8,14-15,17H,2,5-6,9-11H2,1H3,(H,18,19,20)
InChIKeyPQPIFGSLUSALGQ-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.50
Rot. Bonds4

About [3-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methylsulfamic acid

[3-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methylsulfamic acid (PubChem CID 129068517) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is [3-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methylsulfamic acid.

Molecular Properties

Compound Name[3-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methylsulfamic acid
PubChem CID129068517
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name[3-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methylsulfamic acid
SMILESCc1ccccc1C1OC2(CCCCC2)OC1CNS(=O)(=O)O
InChIInChI=1S/C16H23NO5S/c1-12-7-3-4-8-13(12)15-14(11-17-23(18,19)20)21-16(22-15)9-5-2-6-10-16/h3-4,7-8,14-15,17H,2,5-6,9-11H2,1H3,(H,18,19,20)
InChIKeyPQPIFGSLUSALGQ-UHFFFAOYSA-N
XLogP2.50
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.50
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-(methoxymethyl)-3-(2-methylphenyl)-1,4-dioxaspiro[4.5]decane
CID 123915019
2-[(2S,3S)-3-phenyl-1,4-dioxaspiro[4.5]decan-2-yl]ethylsulfamic acid
CID 158105413
[(4S)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methylsulfamic acid
CID 134279606
[(4R)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methylsulfamic acid
CID 134279607
(8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl)methylsulfamic acid
CID 134279623
2-spiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-ylethylsulfamic acid
CID 134279612
[3-(2-aminophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol
CID 123409924
[3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol
CID 129084809
[3-(2-fluorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate
CID 90026272
[(4S)-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methylsulfamic acid
CID 134279582
[(2R,3R)-3-(diphenylphosphanylmethyl)-1,4-dioxaspiro[4.6]undecan-2-yl]methyl-diphenylphosphane
CID 170897994
2-[3-(2-chlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]ethyl sulfamate
CID 90026864

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methylsulfamic acid?
The IUPAC name of [3-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methylsulfamic acid (CID 129068517) is [3-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methylsulfamic acid.
What is the SMILES notation for [3-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methylsulfamic acid?
The canonical SMILES for [3-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methylsulfamic acid is Cc1ccccc1C1OC2(CCCCC2)OC1CNS(=O)(=O)O.
What is the InChIKey of [3-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methylsulfamic acid?
The InChIKey is PQPIFGSLUSALGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-12-7-3-4-8-13(12)15-14(11-17-23(18,19)20)21-16(22-15)9-5-2-6-10-16/h3-4,7-8,14-15,17H,2,5-6,9-11H2,1H3,(H,18,19,20).
What are the key properties of [3-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methylsulfamic acid?
[3-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methylsulfamic acid has a molecular weight of 341.43 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methylsulfamic acid is sourced from PubChem (CID 129068517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).