[2,2-diethyl-5-(2-fluorophenyl)-1,3-dioxolan-4-yl]-methylsulfamic acid

C14H20FNO5S — CID 129068419

IUPAC[2,2-diethyl-5-(2-fluorophenyl)-1,3-dioxolan-4-yl]-methylsulfamic acid
SMILESCCC1(CC)OC(c2ccccc2F)C(N(C)S(=O)(=O)O)O1
InChIInChI=1S/C14H20FNO5S/c1-4-14(5-2)20-12(10-8-6-7-9-11(10)15)13(21-14)16(3)22(17,18)19/h6-9,12-13H,4-5H2,1-3H3,(H,17,18,19)
InChIKeyHELQQTBJABLIJH-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.49
Rot. Bonds5

About [2,2-diethyl-5-(2-fluorophenyl)-1,3-dioxolan-4-yl]-methylsulfamic acid

[2,2-diethyl-5-(2-fluorophenyl)-1,3-dioxolan-4-yl]-methylsulfamic acid (PubChem CID 129068419) has the molecular formula C14H20FNO5S and a molecular weight of 333.38 g/mol. Its IUPAC name is [2,2-diethyl-5-(2-fluorophenyl)-1,3-dioxolan-4-yl]-methylsulfamic acid.

Molecular Properties

Compound Name[2,2-diethyl-5-(2-fluorophenyl)-1,3-dioxolan-4-yl]-methylsulfamic acid
PubChem CID129068419
Molecular FormulaC14H20FNO5S
Molecular Weight333.38 g/mol
Exact Mass333.10
IUPAC Name[2,2-diethyl-5-(2-fluorophenyl)-1,3-dioxolan-4-yl]-methylsulfamic acid
SMILESCCC1(CC)OC(c2ccccc2F)C(N(C)S(=O)(=O)O)O1
InChIInChI=1S/C14H20FNO5S/c1-4-14(5-2)20-12(10-8-6-7-9-11(10)15)13(21-14)16(3)22(17,18)19/h6-9,12-13H,4-5H2,1-3H3,(H,17,18,19)
InChIKeyHELQQTBJABLIJH-UHFFFAOYSA-N
XLogP2.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2,2-diethyl-5-(2-fluorophenyl)-1,3-dioxolan-4-yl]-methylsulfamic 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

(5-benzyl-2,2-diethyl-1,3-dioxolan-4-yl)-methylsulfamic acid
CID 129068508
2-[(4S,5R)-2,2-diethyl-4-(2-fluorophenyl)-1,3-dioxan-5-yl]acetaldehyde
CID 18601480
[5-(2-aminophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid
CID 129068489
[5-(2-aminophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl sulfamate
CID 90026561
[(4R,5R)-5-(2-fluorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 90027428
[5-(4-chloro-3-pyridinyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfamic acid
CID 122638297
methyl (4R,5S)-2,2-diethyl-5-(2-iodophenyl)-1,3-dioxolane-4-carboxylate
CID 118151787
[(4R,5R)-5-(2-fluorophenyl)-2-phenyl-1,3-dioxolan-4-yl]methylsulfamic acid
CID 135383298
methyl (4S,5R)-2,2-diethyl-5-(2-iodophenyl)-1,3-dioxolane-4-carboxylate
CID 90019177
[5-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid
CID 129068448
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetamide
CID 100507733
methyl-[5-(2-nitrophenyl)-2-oxo-1,3-dioxolan-4-yl]sulfamic acid
CID 129068463

Frequently Asked Questions

What is the IUPAC name of [2,2-diethyl-5-(2-fluorophenyl)-1,3-dioxolan-4-yl]-methylsulfamic acid?
The IUPAC name of [2,2-diethyl-5-(2-fluorophenyl)-1,3-dioxolan-4-yl]-methylsulfamic acid (CID 129068419) is [2,2-diethyl-5-(2-fluorophenyl)-1,3-dioxolan-4-yl]-methylsulfamic acid.
What is the SMILES notation for [2,2-diethyl-5-(2-fluorophenyl)-1,3-dioxolan-4-yl]-methylsulfamic acid?
The canonical SMILES for [2,2-diethyl-5-(2-fluorophenyl)-1,3-dioxolan-4-yl]-methylsulfamic acid is CCC1(CC)OC(c2ccccc2F)C(N(C)S(=O)(=O)O)O1.
What is the InChIKey of [2,2-diethyl-5-(2-fluorophenyl)-1,3-dioxolan-4-yl]-methylsulfamic acid?
The InChIKey is HELQQTBJABLIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO5S/c1-4-14(5-2)20-12(10-8-6-7-9-11(10)15)13(21-14)16(3)22(17,18)19/h6-9,12-13H,4-5H2,1-3H3,(H,17,18,19).
What are the key properties of [2,2-diethyl-5-(2-fluorophenyl)-1,3-dioxolan-4-yl]-methylsulfamic acid?
[2,2-diethyl-5-(2-fluorophenyl)-1,3-dioxolan-4-yl]-methylsulfamic acid has a molecular weight of 333.38 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-diethyl-5-(2-fluorophenyl)-1,3-dioxolan-4-yl]-methylsulfamic acid is sourced from PubChem (CID 129068419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).