[(1R)-2,2-difluorocyclopropyl]methyl 4-nitrobenzenesulfonate

C10H9F2NO5S — CID 86731320

IUPAC[(1R)-2,2-difluorocyclopropyl]methyl 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)OC[C@H]2CC2(F)F)cc1
InChIInChI=1S/C10H9F2NO5S/c11-10(12)5-7(10)6-18-19(16,17)9-3-1-8(2-4-9)13(14)15/h1-4,7H,5-6H2/t7-/m1/s1
InChIKeyIVBFZUDVXUWEOW-SSDOTTSWSA-N
MW293.25 g/mol
LogP1.96
Rot. Bonds5

About [(1R)-2,2-difluorocyclopropyl]methyl 4-nitrobenzenesulfonate

[(1R)-2,2-difluorocyclopropyl]methyl 4-nitrobenzenesulfonate (PubChem CID 86731320) has the molecular formula C10H9F2NO5S and a molecular weight of 293.25 g/mol. Its IUPAC name is [(1R)-2,2-difluorocyclopropyl]methyl 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(1R)-2,2-difluorocyclopropyl]methyl 4-nitrobenzenesulfonate
PubChem CID86731320
Molecular FormulaC10H9F2NO5S
Molecular Weight293.25 g/mol
Exact Mass293.02
IUPAC Name[(1R)-2,2-difluorocyclopropyl]methyl 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)OC[C@H]2CC2(F)F)cc1
InChIInChI=1S/C10H9F2NO5S/c11-10(12)5-7(10)6-18-19(16,17)9-3-1-8(2-4-9)13(14)15/h1-4,7H,5-6H2/t7-/m1/s1
InChIKeyIVBFZUDVXUWEOW-SSDOTTSWSA-N
XLogP1.96
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate
CID 86732597
1-[(2,2-difluorocyclopropyl)methoxy]-4-nitrobenzene
CID 67453576
[dideuterio-(4,4-difluorocyclohexyl)methyl] 4-nitrobenzenesulfonate
CID 90427088
oxolan-2-ylmethyl 4-nitrobenzenesulfonate
CID 2827480
2-hydroxyethyl 4-nitrobenzenesulfonate
CID 87287801
but-3-enyl 4-nitrobenzenesulfonate
CID 11334370
3-thiocyanatopropyl 4-nitrobenzenesulfonate
CID 102233867
[(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-nitrobenzenesulfonate
CID 59735294
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
[(1S,2S)-2-bromocyclohexyl] 4-nitrobenzenesulfonate
CID 23262625
[(E)-prop-1-enyl] 4-nitrobenzenesulfonate
CID 91421350
4-methylpent-4-enyl 4-nitrobenzenesulfonate
CID 131850679

Frequently Asked Questions

What is the IUPAC name of [(1R)-2,2-difluorocyclopropyl]methyl 4-nitrobenzenesulfonate?
The IUPAC name of [(1R)-2,2-difluorocyclopropyl]methyl 4-nitrobenzenesulfonate (CID 86731320) is [(1R)-2,2-difluorocyclopropyl]methyl 4-nitrobenzenesulfonate.
What is the SMILES notation for [(1R)-2,2-difluorocyclopropyl]methyl 4-nitrobenzenesulfonate?
The canonical SMILES for [(1R)-2,2-difluorocyclopropyl]methyl 4-nitrobenzenesulfonate is O=[N+]([O-])c1ccc(S(=O)(=O)OC[C@H]2CC2(F)F)cc1.
What is the InChIKey of [(1R)-2,2-difluorocyclopropyl]methyl 4-nitrobenzenesulfonate?
The InChIKey is IVBFZUDVXUWEOW-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H9F2NO5S/c11-10(12)5-7(10)6-18-19(16,17)9-3-1-8(2-4-9)13(14)15/h1-4,7H,5-6H2/t7-/m1/s1.
What are the key properties of [(1R)-2,2-difluorocyclopropyl]methyl 4-nitrobenzenesulfonate?
[(1R)-2,2-difluorocyclopropyl]methyl 4-nitrobenzenesulfonate has a molecular weight of 293.25 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2,2-difluorocyclopropyl]methyl 4-nitrobenzenesulfonate is sourced from PubChem (CID 86731320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).