[2-(1,3-dioxolan-2-yl)-4-nitrophenyl] methanesulfonate

C10H11NO7S — CID 23272938

IUPAC[2-(1,3-dioxolan-2-yl)-4-nitrophenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1C1OCCO1
InChIInChI=1S/C10H11NO7S/c1-19(14,15)18-9-3-2-7(11(12)13)6-8(9)10-16-4-5-17-10/h2-3,6,10H,4-5H2,1H3
InChIKeyNHCZUTDNCOPKCQ-UHFFFAOYSA-N
MW289.26 g/mol
LogP0.98
Rot. Bonds4

About [2-(1,3-dioxolan-2-yl)-4-nitrophenyl] methanesulfonate

[2-(1,3-dioxolan-2-yl)-4-nitrophenyl] methanesulfonate (PubChem CID 23272938) has the molecular formula C10H11NO7S and a molecular weight of 289.26 g/mol. Its IUPAC name is [2-(1,3-dioxolan-2-yl)-4-nitrophenyl] methanesulfonate.

Molecular Properties

Compound Name[2-(1,3-dioxolan-2-yl)-4-nitrophenyl] methanesulfonate
PubChem CID23272938
Molecular FormulaC10H11NO7S
Molecular Weight289.26 g/mol
Exact Mass289.03
IUPAC Name[2-(1,3-dioxolan-2-yl)-4-nitrophenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1C1OCCO1
InChIInChI=1S/C10H11NO7S/c1-19(14,15)18-9-3-2-7(11(12)13)6-8(9)10-16-4-5-17-10/h2-3,6,10H,4-5H2,1H3
InChIKeyNHCZUTDNCOPKCQ-UHFFFAOYSA-N
XLogP0.98
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 50.98
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

(4-nitro-2-sulfooxyphenyl) hydrogen sulfate
CID 15643718
CID 175897121
CID 175897121
2-[(2-methoxy-5-nitrophenoxy)methyl]oxirane
CID 16784964
methyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[2-(1,3-dioxolan-2-yl)-4-nitrophenoxy]oxane-2-carboxylate
CID 68981255
2-[(2,4-dinitrophenoxy)methyl]oxane
CID 15869090
(2-methoxy-5-nitrophenyl) hydrogen sulfate
CID 91556301
4-(1,3-dioxolan-2-yl)-5-methoxy-2-nitrophenol
CID 134226494
5-nitro-2-(oxan-2-ylmethoxy)benzenesulfonamide
CID 43592059
5-nitro-2-[[(2R)-oxiran-2-yl]methoxy]phenol
CID 124583761
2-(2,4-dinitrophenyl)-5,5-dimethyl-1,3-dioxane
CID 125483526
2-[3-methoxy-4-(3-nitrophenoxy)phenyl]-1,3-dioxolane
CID 141174842
(2,4-dinitrophenyl) (E)-2-phenylethenesulfonate
CID 10593983

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-dioxolan-2-yl)-4-nitrophenyl] methanesulfonate?
The IUPAC name of [2-(1,3-dioxolan-2-yl)-4-nitrophenyl] methanesulfonate (CID 23272938) is [2-(1,3-dioxolan-2-yl)-4-nitrophenyl] methanesulfonate.
What is the SMILES notation for [2-(1,3-dioxolan-2-yl)-4-nitrophenyl] methanesulfonate?
The canonical SMILES for [2-(1,3-dioxolan-2-yl)-4-nitrophenyl] methanesulfonate is CS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1C1OCCO1.
What is the InChIKey of [2-(1,3-dioxolan-2-yl)-4-nitrophenyl] methanesulfonate?
The InChIKey is NHCZUTDNCOPKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO7S/c1-19(14,15)18-9-3-2-7(11(12)13)6-8(9)10-16-4-5-17-10/h2-3,6,10H,4-5H2,1H3.
What are the key properties of [2-(1,3-dioxolan-2-yl)-4-nitrophenyl] methanesulfonate?
[2-(1,3-dioxolan-2-yl)-4-nitrophenyl] methanesulfonate has a molecular weight of 289.26 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dioxolan-2-yl)-4-nitrophenyl] methanesulfonate is sourced from PubChem (CID 23272938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).