(5-benzyl-2,2-diethyl-1,3-dioxolan-4-yl)-methylsulfamic acid

C15H23NO5S — CID 129068508

IUPAC(5-benzyl-2,2-diethyl-1,3-dioxolan-4-yl)-methylsulfamic acid
SMILESCCC1(CC)OC(Cc2ccccc2)C(N(C)S(=O)(=O)O)O1
InChIInChI=1S/C15H23NO5S/c1-4-15(5-2)20-13(11-12-9-7-6-8-10-12)14(21-15)16(3)22(17,18)19/h6-10,13-14H,4-5,11H2,1-3H3,(H,17,18,19)
InChIKeyOQLPUDLFGXURSL-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.22
Rot. Bonds6

About (5-benzyl-2,2-diethyl-1,3-dioxolan-4-yl)-methylsulfamic acid

(5-benzyl-2,2-diethyl-1,3-dioxolan-4-yl)-methylsulfamic acid (PubChem CID 129068508) has the molecular formula C15H23NO5S and a molecular weight of 329.42 g/mol. Its IUPAC name is (5-benzyl-2,2-diethyl-1,3-dioxolan-4-yl)-methylsulfamic acid.

Molecular Properties

Compound Name(5-benzyl-2,2-diethyl-1,3-dioxolan-4-yl)-methylsulfamic acid
PubChem CID129068508
Molecular FormulaC15H23NO5S
Molecular Weight329.42 g/mol
Exact Mass329.13
IUPAC Name(5-benzyl-2,2-diethyl-1,3-dioxolan-4-yl)-methylsulfamic acid
SMILESCCC1(CC)OC(Cc2ccccc2)C(N(C)S(=O)(=O)O)O1
InChIInChI=1S/C15H23NO5S/c1-4-15(5-2)20-13(11-12-9-7-6-8-10-12)14(21-15)16(3)22(17,18)19/h6-10,13-14H,4-5,11H2,1-3H3,(H,17,18,19)
InChIKeyOQLPUDLFGXURSL-UHFFFAOYSA-N
XLogP2.22
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-benzyloxirane-2-carboxylate
CID 526766
[(4S,5S)-5-benzyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 118379229
(5-benzyl-2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 123528686
N,N-dimethyl-1-phenylmethanamine;propane-1-sulfonic acid
CID 173055418
benzyl(sulfo)sulfamic acid
CID 54427947
(2S)-1-[(4R,5R)-5-benzyl-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-ol
CID 70642752
N,N,3-tribenzyloxirane-2-carboxamide
CID 134872311
[(4S,5R)-2,2-diethyl-5-[hydroxy(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanol
CID 27794609
methyl (4R,5R)-2,2-diethyl-5-phenyl-1,3-dioxolane-4-carboxylate
CID 175002789
N-[(2S)-2-hydroxypropyl]-N-methyl-1-phenylmethanesulfonamide
CID 94404339
fluoromethane;methyl(2-phenylethyl)sulfamic acid
CID 154691947
benzylsulfamic acid;ethane
CID 154691965

Frequently Asked Questions

What is the IUPAC name of (5-benzyl-2,2-diethyl-1,3-dioxolan-4-yl)-methylsulfamic acid?
The IUPAC name of (5-benzyl-2,2-diethyl-1,3-dioxolan-4-yl)-methylsulfamic acid (CID 129068508) is (5-benzyl-2,2-diethyl-1,3-dioxolan-4-yl)-methylsulfamic acid.
What is the SMILES notation for (5-benzyl-2,2-diethyl-1,3-dioxolan-4-yl)-methylsulfamic acid?
The canonical SMILES for (5-benzyl-2,2-diethyl-1,3-dioxolan-4-yl)-methylsulfamic acid is CCC1(CC)OC(Cc2ccccc2)C(N(C)S(=O)(=O)O)O1.
What is the InChIKey of (5-benzyl-2,2-diethyl-1,3-dioxolan-4-yl)-methylsulfamic acid?
The InChIKey is OQLPUDLFGXURSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5S/c1-4-15(5-2)20-13(11-12-9-7-6-8-10-12)14(21-15)16(3)22(17,18)19/h6-10,13-14H,4-5,11H2,1-3H3,(H,17,18,19).
What are the key properties of (5-benzyl-2,2-diethyl-1,3-dioxolan-4-yl)-methylsulfamic acid?
(5-benzyl-2,2-diethyl-1,3-dioxolan-4-yl)-methylsulfamic acid has a molecular weight of 329.42 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzyl-2,2-diethyl-1,3-dioxolan-4-yl)-methylsulfamic acid is sourced from PubChem (CID 129068508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).