2-[(2S,3S)-3-phenyl-1,4-dioxaspiro[4.5]decan-2-yl]ethylsulfamic acid

C16H23NO5S — CID 158105413

IUPAC2-[(2S,3S)-3-phenyl-1,4-dioxaspiro[4.5]decan-2-yl]ethylsulfamic acid
SMILESO=S(=O)(O)NCC[C@@H]1OC2(CCCCC2)O[C@H]1c1ccccc1
InChIInChI=1S/C16H23NO5S/c18-23(19,20)17-12-9-14-15(13-7-3-1-4-8-13)22-16(21-14)10-5-2-6-11-16/h1,3-4,7-8,14-15,17H,2,5-6,9-12H2,(H,18,19,20)/t14-,15-/m0/s1
InChIKeyFPTOVHJLBWJFFP-GJZGRUSLSA-N
MW341.43 g/mol
LogP2.59
Rot. Bonds5

About 2-[(2S,3S)-3-phenyl-1,4-dioxaspiro[4.5]decan-2-yl]ethylsulfamic acid

2-[(2S,3S)-3-phenyl-1,4-dioxaspiro[4.5]decan-2-yl]ethylsulfamic acid (PubChem CID 158105413) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-[(2S,3S)-3-phenyl-1,4-dioxaspiro[4.5]decan-2-yl]ethylsulfamic acid.

Molecular Properties

Compound Name2-[(2S,3S)-3-phenyl-1,4-dioxaspiro[4.5]decan-2-yl]ethylsulfamic acid
PubChem CID158105413
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name2-[(2S,3S)-3-phenyl-1,4-dioxaspiro[4.5]decan-2-yl]ethylsulfamic acid
SMILESO=S(=O)(O)NCC[C@@H]1OC2(CCCCC2)O[C@H]1c1ccccc1
InChIInChI=1S/C16H23NO5S/c18-23(19,20)17-12-9-14-15(13-7-3-1-4-8-13)22-16(21-14)10-5-2-6-11-16/h1,3-4,7-8,14-15,17H,2,5-6,9-12H2,(H,18,19,20)/t14-,15-/m0/s1
InChIKeyFPTOVHJLBWJFFP-GJZGRUSLSA-N
XLogP2.59
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.59
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-(2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl)ethylsulfamic acid
CID 129068509
[3-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methylsulfamic acid
CID 129068517
2-spiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-ylethylsulfamic acid
CID 134279612
[3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol
CID 129084809
[(2R,3R)-3-(diphenylphosphanylmethyl)-1,4-dioxaspiro[4.6]undecan-2-yl]methyl-diphenylphosphane
CID 170897994
2-(3-benzyl-1,4-dioxaspiro[4.4]nonan-2-yl)ethanol
CID 123822075
[(4R)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methylsulfamic acid
CID 134279607
2-[3-(2-chlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]ethyl sulfamate
CID 90026864
[(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
[3-(2-aminophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol
CID 123409924
2-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]ethanol
CID 118151829

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-phenyl-1,4-dioxaspiro[4.5]decan-2-yl]ethylsulfamic acid?
The IUPAC name of 2-[(2S,3S)-3-phenyl-1,4-dioxaspiro[4.5]decan-2-yl]ethylsulfamic acid (CID 158105413) is 2-[(2S,3S)-3-phenyl-1,4-dioxaspiro[4.5]decan-2-yl]ethylsulfamic acid.
What is the SMILES notation for 2-[(2S,3S)-3-phenyl-1,4-dioxaspiro[4.5]decan-2-yl]ethylsulfamic acid?
The canonical SMILES for 2-[(2S,3S)-3-phenyl-1,4-dioxaspiro[4.5]decan-2-yl]ethylsulfamic acid is O=S(=O)(O)NCC[C@@H]1OC2(CCCCC2)O[C@H]1c1ccccc1.
What is the InChIKey of 2-[(2S,3S)-3-phenyl-1,4-dioxaspiro[4.5]decan-2-yl]ethylsulfamic acid?
The InChIKey is FPTOVHJLBWJFFP-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H23NO5S/c18-23(19,20)17-12-9-14-15(13-7-3-1-4-8-13)22-16(21-14)10-5-2-6-11-16/h1,3-4,7-8,14-15,17H,2,5-6,9-12H2,(H,18,19,20)/t14-,15-/m0/s1.
What are the key properties of 2-[(2S,3S)-3-phenyl-1,4-dioxaspiro[4.5]decan-2-yl]ethylsulfamic acid?
2-[(2S,3S)-3-phenyl-1,4-dioxaspiro[4.5]decan-2-yl]ethylsulfamic acid has a molecular weight of 341.43 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-3-phenyl-1,4-dioxaspiro[4.5]decan-2-yl]ethylsulfamic acid is sourced from PubChem (CID 158105413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).