2-(2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl)ethylsulfamic acid

C13H19NO5S — CID 129068509

IUPAC2-(2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl)ethylsulfamic acid
SMILESCC1(C)OC(CCNS(=O)(=O)O)C(c2ccccc2)O1
InChIInChI=1S/C13H19NO5S/c1-13(2)18-11(8-9-14-20(15,16)17)12(19-13)10-6-4-3-5-7-10/h3-7,11-12,14H,8-9H2,1-2H3,(H,15,16,17)
InChIKeyMOQDMLXARDRXSC-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.66
Rot. Bonds5

About 2-(2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl)ethylsulfamic acid

2-(2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl)ethylsulfamic acid (PubChem CID 129068509) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-(2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl)ethylsulfamic acid.

Molecular Properties

Compound Name2-(2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl)ethylsulfamic acid
PubChem CID129068509
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name2-(2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl)ethylsulfamic acid
SMILESCC1(C)OC(CCNS(=O)(=O)O)C(c2ccccc2)O1
InChIInChI=1S/C13H19NO5S/c1-13(2)18-11(8-9-14-20(15,16)17)12(19-13)10-6-4-3-5-7-10/h3-7,11-12,14H,8-9H2,1-2H3,(H,15,16,17)
InChIKeyMOQDMLXARDRXSC-UHFFFAOYSA-N
XLogP1.66
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.66
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl)ethylsulfamic acid?
The IUPAC name of 2-(2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl)ethylsulfamic acid (CID 129068509) is 2-(2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl)ethylsulfamic acid.
What is the SMILES notation for 2-(2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl)ethylsulfamic acid?
The canonical SMILES for 2-(2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl)ethylsulfamic acid is CC1(C)OC(CCNS(=O)(=O)O)C(c2ccccc2)O1.
What is the InChIKey of 2-(2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl)ethylsulfamic acid?
The InChIKey is MOQDMLXARDRXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-13(2)18-11(8-9-14-20(15,16)17)12(19-13)10-6-4-3-5-7-10/h3-7,11-12,14H,8-9H2,1-2H3,(H,15,16,17).
What are the key properties of 2-(2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl)ethylsulfamic acid?
2-(2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl)ethylsulfamic acid has a molecular weight of 301.36 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl)ethylsulfamic acid is sourced from PubChem (CID 129068509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).