[(4S)-2,2-dimethyl-(514C)1,3-dioxolan-4-yl]methyl 3-nitrobenzenesulfonate

C12H15NO7S — CID 10734370

IUPAC[(4S)-2,2-dimethyl-(514C)1,3-dioxolan-4-yl]methyl 3-nitrobenzenesulfonate
SMILESCC1(C)O[14CH2][C@@H](COS(=O)(=O)c2cccc([N+](=O)[O-])c2)O1
InChIInChI=1S/C12H15NO7S/c1-12(2)18-7-10(20-12)8-19-21(16,17)11-5-3-4-9(6-11)13(14)15/h3-6,10H,7-8H2,1-2H3/t10-/m0/s1/i7+2
InChIKeyXTKRMEWSVVGITM-VJKGKTCBSA-N
MW319.31 g/mol
LogP1.45
Rot. Bonds5

About [(4S)-2,2-dimethyl-(514C)1,3-dioxolan-4-yl]methyl 3-nitrobenzenesulfonate

[(4S)-2,2-dimethyl-(514C)1,3-dioxolan-4-yl]methyl 3-nitrobenzenesulfonate (PubChem CID 10734370) has the molecular formula C12H15NO7S and a molecular weight of 319.31 g/mol. Its IUPAC name is [(4S)-2,2-dimethyl-(514C)1,3-dioxolan-4-yl]methyl 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(4S)-2,2-dimethyl-(514C)1,3-dioxolan-4-yl]methyl 3-nitrobenzenesulfonate
PubChem CID10734370
Molecular FormulaC12H15NO7S
Molecular Weight319.31 g/mol
Exact Mass319.06
IUPAC Name[(4S)-2,2-dimethyl-(514C)1,3-dioxolan-4-yl]methyl 3-nitrobenzenesulfonate
SMILESCC1(C)O[14CH2][C@@H](COS(=O)(=O)c2cccc([N+](=O)[O-])c2)O1
InChIInChI=1S/C12H15NO7S/c1-12(2)18-7-10(20-12)8-19-21(16,17)11-5-3-4-9(6-11)13(14)15/h3-6,10H,7-8H2,1-2H3/t10-/m0/s1/i7+2
InChIKeyXTKRMEWSVVGITM-VJKGKTCBSA-N
XLogP1.45
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 158341331
oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate
CID 157383449
(2-methylidenecyclopropyl)methyl 3-nitrobenzenesulfonate
CID 89302560
[(2S)-2-ethyloxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 87780645
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
(2-fluoro-2,2-dinitroethyl) 3-nitrobenzenesulfonate
CID 4641931
(5R)-5-[(3-nitrophenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid
CID 155338217
phenacyl 3-nitrobenzenesulfonate
CID 71336544
(3-bromophenyl)methyl 3-nitrobenzenesulfonate
CID 71320274
3-nitrobenzenesulfonic acid
CID 7387
azane;3-nitrobenzenesulfonic acid
CID 158094440
1,3-oxazepin-2-ylmethyl 3-nitrobenzenesulfonate
CID 175571187

Frequently Asked Questions

What is the IUPAC name of [(4S)-2,2-dimethyl-(514C)1,3-dioxolan-4-yl]methyl 3-nitrobenzenesulfonate?
The IUPAC name of [(4S)-2,2-dimethyl-(514C)1,3-dioxolan-4-yl]methyl 3-nitrobenzenesulfonate (CID 10734370) is [(4S)-2,2-dimethyl-(514C)1,3-dioxolan-4-yl]methyl 3-nitrobenzenesulfonate.
What is the SMILES notation for [(4S)-2,2-dimethyl-(514C)1,3-dioxolan-4-yl]methyl 3-nitrobenzenesulfonate?
The canonical SMILES for [(4S)-2,2-dimethyl-(514C)1,3-dioxolan-4-yl]methyl 3-nitrobenzenesulfonate is CC1(C)O[14CH2][C@@H](COS(=O)(=O)c2cccc([N+](=O)[O-])c2)O1.
What is the InChIKey of [(4S)-2,2-dimethyl-(514C)1,3-dioxolan-4-yl]methyl 3-nitrobenzenesulfonate?
The InChIKey is XTKRMEWSVVGITM-VJKGKTCBSA-N. The full InChI is InChI=1S/C12H15NO7S/c1-12(2)18-7-10(20-12)8-19-21(16,17)11-5-3-4-9(6-11)13(14)15/h3-6,10H,7-8H2,1-2H3/t10-/m0/s1/i7+2.
What are the key properties of [(4S)-2,2-dimethyl-(514C)1,3-dioxolan-4-yl]methyl 3-nitrobenzenesulfonate?
[(4S)-2,2-dimethyl-(514C)1,3-dioxolan-4-yl]methyl 3-nitrobenzenesulfonate has a molecular weight of 319.31 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2,2-dimethyl-(514C)1,3-dioxolan-4-yl]methyl 3-nitrobenzenesulfonate is sourced from PubChem (CID 10734370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).