trans-fluoro (1R,2S)-2-ethenyl-1-(4-nitrophenyl)sulfonylcyclopropane-1-carboxylate

C12H10FNO6S — CID 137422036

IUPACtrans-fluoro (1R,2S)-2-ethenyl-1-(4-nitrophenyl)sulfonylcyclopropane-1-carboxylate
SMILESC=C[C@@H]1C[C@@]1(C(=O)OF)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H10FNO6S/c1-2-8-7-12(8,11(15)20-13)21(18,19)10-5-3-9(4-6-10)14(16)17/h2-6,8H,1,7H2/t8-,12-/m1/s1
InChIKeyRQQHBXLJPPMHCS-PRHODGIISA-N
MW315.28 g/mol
LogP1.74
Rot. Bonds5

About trans-fluoro (1R,2S)-2-ethenyl-1-(4-nitrophenyl)sulfonylcyclopropane-1-carboxylate

trans-fluoro (1R,2S)-2-ethenyl-1-(4-nitrophenyl)sulfonylcyclopropane-1-carboxylate (PubChem CID 137422036) has the molecular formula C12H10FNO6S and a molecular weight of 315.28 g/mol. Its IUPAC name is trans-fluoro (1R,2S)-2-ethenyl-1-(4-nitrophenyl)sulfonylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-fluoro (1R,2S)-2-ethenyl-1-(4-nitrophenyl)sulfonylcyclopropane-1-carboxylate
PubChem CID137422036
Molecular FormulaC12H10FNO6S
Molecular Weight315.28 g/mol
Exact Mass315.02
IUPAC Nametrans-fluoro (1R,2S)-2-ethenyl-1-(4-nitrophenyl)sulfonylcyclopropane-1-carboxylate
SMILESC=C[C@@H]1C[C@@]1(C(=O)OF)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H10FNO6S/c1-2-8-7-12(8,11(15)20-13)21(18,19)10-5-3-9(4-6-10)14(16)17/h2-6,8H,1,7H2/t8-,12-/m1/s1
InChIKeyRQQHBXLJPPMHCS-PRHODGIISA-N
XLogP1.74
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-fluoro (1R,2S)-2-ethenyl-1-(4-nitrophenyl)sulfonylcyclopropane-1-carboxylate?
The IUPAC name of trans-fluoro (1R,2S)-2-ethenyl-1-(4-nitrophenyl)sulfonylcyclopropane-1-carboxylate (CID 137422036) is trans-fluoro (1R,2S)-2-ethenyl-1-(4-nitrophenyl)sulfonylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-fluoro (1R,2S)-2-ethenyl-1-(4-nitrophenyl)sulfonylcyclopropane-1-carboxylate?
The canonical SMILES for trans-fluoro (1R,2S)-2-ethenyl-1-(4-nitrophenyl)sulfonylcyclopropane-1-carboxylate is C=C[C@@H]1C[C@@]1(C(=O)OF)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of trans-fluoro (1R,2S)-2-ethenyl-1-(4-nitrophenyl)sulfonylcyclopropane-1-carboxylate?
The InChIKey is RQQHBXLJPPMHCS-PRHODGIISA-N. The full InChI is InChI=1S/C12H10FNO6S/c1-2-8-7-12(8,11(15)20-13)21(18,19)10-5-3-9(4-6-10)14(16)17/h2-6,8H,1,7H2/t8-,12-/m1/s1.
What are the key properties of trans-fluoro (1R,2S)-2-ethenyl-1-(4-nitrophenyl)sulfonylcyclopropane-1-carboxylate?
trans-fluoro (1R,2S)-2-ethenyl-1-(4-nitrophenyl)sulfonylcyclopropane-1-carboxylate has a molecular weight of 315.28 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-fluoro (1R,2S)-2-ethenyl-1-(4-nitrophenyl)sulfonylcyclopropane-1-carboxylate is sourced from PubChem (CID 137422036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).