[dideuterio-(4,4-difluorocyclohexyl)methyl] 4-nitrobenzenesulfonate

C13H15F2NO5S — CID 90427088

IUPAC[dideuterio-(4,4-difluorocyclohexyl)methyl] 4-nitrobenzenesulfonate
SMILES[2H]C([2H])(OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C1CCC(F)(F)CC1
InChIInChI=1S/C13H15F2NO5S/c14-13(15)7-5-10(6-8-13)9-21-22(19,20)12-3-1-11(2-4-12)16(17)18/h1-4,10H,5-9H2/i9D2
InChIKeyZPDQCIUMIPQQBZ-KNXIQCGSSA-N
MW337.34 g/mol
LogP3.13
Rot. Bonds5

About [dideuterio-(4,4-difluorocyclohexyl)methyl] 4-nitrobenzenesulfonate

[dideuterio-(4,4-difluorocyclohexyl)methyl] 4-nitrobenzenesulfonate (PubChem CID 90427088) has the molecular formula C13H15F2NO5S and a molecular weight of 337.34 g/mol. Its IUPAC name is [dideuterio-(4,4-difluorocyclohexyl)methyl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[dideuterio-(4,4-difluorocyclohexyl)methyl] 4-nitrobenzenesulfonate
PubChem CID90427088
Molecular FormulaC13H15F2NO5S
Molecular Weight337.34 g/mol
Exact Mass337.08
IUPAC Name[dideuterio-(4,4-difluorocyclohexyl)methyl] 4-nitrobenzenesulfonate
SMILES[2H]C([2H])(OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C1CCC(F)(F)CC1
InChIInChI=1S/C13H15F2NO5S/c14-13(15)7-5-10(6-8-13)9-21-22(19,20)12-3-1-11(2-4-12)16(17)18/h1-4,10H,5-9H2/i9D2
InChIKeyZPDQCIUMIPQQBZ-KNXIQCGSSA-N
XLogP3.13
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.13
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

[(1R)-2,2-difluorocyclopropyl]methyl 4-nitrobenzenesulfonate
CID 86731320
2-hydroxyethyl 4-nitrobenzenesulfonate
CID 87287801
oxolan-2-ylmethyl 4-nitrobenzenesulfonate
CID 2827480
but-3-enyl 4-nitrobenzenesulfonate
CID 11334370
4-chloropentyl 4-nitrobenzenesulfonate
CID 121221877
thian-4-yl 4-nitrobenzenesulfonate
CID 86076436
1-cyclopropyl-N-[(4-nitrophenyl)sulfonimidoyl]methanamine
CID 168886753
2-[(1R)-cyclooct-4-en-1-yl]oxyethyl 4-nitrobenzenesulfonate
CID 123624945
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
[(1S,2S)-2-methoxycyclopentyl] 4-nitrobenzenesulfonate
CID 150313419
[(1S,2S)-2-bromocyclohexyl] 4-nitrobenzenesulfonate
CID 23262625
(2-methoxycyclopentyl) 4-nitrobenzenesulfonate
CID 175123740

Frequently Asked Questions

What is the IUPAC name of [dideuterio-(4,4-difluorocyclohexyl)methyl] 4-nitrobenzenesulfonate?
The IUPAC name of [dideuterio-(4,4-difluorocyclohexyl)methyl] 4-nitrobenzenesulfonate (CID 90427088) is [dideuterio-(4,4-difluorocyclohexyl)methyl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [dideuterio-(4,4-difluorocyclohexyl)methyl] 4-nitrobenzenesulfonate?
The canonical SMILES for [dideuterio-(4,4-difluorocyclohexyl)methyl] 4-nitrobenzenesulfonate is [2H]C([2H])(OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C1CCC(F)(F)CC1.
What is the InChIKey of [dideuterio-(4,4-difluorocyclohexyl)methyl] 4-nitrobenzenesulfonate?
The InChIKey is ZPDQCIUMIPQQBZ-KNXIQCGSSA-N. The full InChI is InChI=1S/C13H15F2NO5S/c14-13(15)7-5-10(6-8-13)9-21-22(19,20)12-3-1-11(2-4-12)16(17)18/h1-4,10H,5-9H2/i9D2.
What are the key properties of [dideuterio-(4,4-difluorocyclohexyl)methyl] 4-nitrobenzenesulfonate?
[dideuterio-(4,4-difluorocyclohexyl)methyl] 4-nitrobenzenesulfonate has a molecular weight of 337.34 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [dideuterio-(4,4-difluorocyclohexyl)methyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 90427088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).