(2-oxooxolan-3-yl) 4-methylsulfonyl-3-nitrobenzoate

C12H11NO8S — CID 4573708

IUPAC(2-oxooxolan-3-yl) 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OC2CCOC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11NO8S/c1-22(18,19)10-3-2-7(6-8(10)13(16)17)11(14)21-9-4-5-20-12(9)15/h2-3,6,9H,4-5H2,1H3
InChIKeyHHWVIDZNGFRYPT-UHFFFAOYSA-N
MW329.29 g/mol
LogP0.47
Rot. Bonds4

About (2-oxooxolan-3-yl) 4-methylsulfonyl-3-nitrobenzoate

(2-oxooxolan-3-yl) 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 4573708) has the molecular formula C12H11NO8S and a molecular weight of 329.29 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 4-methylsulfonyl-3-nitrobenzoate
PubChem CID4573708
Molecular FormulaC12H11NO8S
Molecular Weight329.29 g/mol
Exact Mass329.02
IUPAC Name(2-oxooxolan-3-yl) 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OC2CCOC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11NO8S/c1-22(18,19)10-3-2-7(6-8(10)13(16)17)11(14)21-9-4-5-20-12(9)15/h2-3,6,9H,4-5H2,1H3
InChIKeyHHWVIDZNGFRYPT-UHFFFAOYSA-N
XLogP0.47
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 726125
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Methyl 4-(chlorosulfonyl)-3-nitrobenzoate
CID 11208244
Methyl 4-methanesulfonyl-3-nitrobenzoate
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(2-Oxo-2-pyrrolidin-1-ylethyl) 4-methylsulfonyl-3-nitrobenzoate
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[2-(Diethylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
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[3-(Trifluoromethyl)phenyl]methyl 4-methylsulfonyl-3-nitrobenzoate
CID 2620639
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 3916935
3-Nitro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid
CID 24015662
Ethyl 4-methylsulfanyl-3-nitrobenzoate
CID 57880334
(3-Nitrophenyl)methyl 4-(difluoromethylsulfonyl)benzoate
CID 2575836
Methyl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate
CID 4077222

Frequently Asked Questions

What is the IUPAC name of (2-oxooxolan-3-yl) 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of (2-oxooxolan-3-yl) 4-methylsulfonyl-3-nitrobenzoate (CID 4573708) is (2-oxooxolan-3-yl) 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for (2-oxooxolan-3-yl) 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for (2-oxooxolan-3-yl) 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)OC2CCOC2=O)cc1[N+](=O)[O-].
What is the InChIKey of (2-oxooxolan-3-yl) 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is HHWVIDZNGFRYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO8S/c1-22(18,19)10-3-2-7(6-8(10)13(16)17)11(14)21-9-4-5-20-12(9)15/h2-3,6,9H,4-5H2,1H3.
What are the key properties of (2-oxooxolan-3-yl) 4-methylsulfonyl-3-nitrobenzoate?
(2-oxooxolan-3-yl) 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 329.29 g/mol, XLogP of 0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 4573708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).