(3-nitrophenyl) 2,6-difluorobenzenesulfonate

C12H7F2NO5S — CID 30325301

IUPAC(3-nitrophenyl) 2,6-difluorobenzenesulfonate
SMILESO=[N+]([O-])c1cccc(OS(=O)(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C12H7F2NO5S/c13-10-5-2-6-11(14)12(10)21(18,19)20-9-4-1-3-8(7-9)15(16)17/h1-7H
InChIKeyNPVKLXYMXGIXAC-UHFFFAOYSA-N
MW315.25 g/mol
LogP2.64
Rot. Bonds4

About (3-nitrophenyl) 2,6-difluorobenzenesulfonate

(3-nitrophenyl) 2,6-difluorobenzenesulfonate (PubChem CID 30325301) has the molecular formula C12H7F2NO5S and a molecular weight of 315.25 g/mol. Its IUPAC name is (3-nitrophenyl) 2,6-difluorobenzenesulfonate.

Molecular Properties

Compound Name(3-nitrophenyl) 2,6-difluorobenzenesulfonate
PubChem CID30325301
Molecular FormulaC12H7F2NO5S
Molecular Weight315.25 g/mol
Exact Mass315.00
IUPAC Name(3-nitrophenyl) 2,6-difluorobenzenesulfonate
SMILESO=[N+]([O-])c1cccc(OS(=O)(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C12H7F2NO5S/c13-10-5-2-6-11(14)12(10)21(18,19)20-9-4-1-3-8(7-9)15(16)17/h1-7H
InChIKeyNPVKLXYMXGIXAC-UHFFFAOYSA-N
XLogP2.64
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.64
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

(3-nitrophenyl) 4-aminobenzenesulfonate
CID 150556340
(3-nitrophenyl) naphthalene-2-sulfonate
CID 26947503
(3-nitrophenyl) 3,4-dimethylbenzenesulfonate
CID 26947523
(3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 52561299
CID 162317820
CID 162317820
(3-nitrophenyl) 4-(2-phenylethyl)benzenesulfonate
CID 175521219
(3-nitrophenyl) 4-ethoxybenzenesulfonate
CID 51169952
(4-nitrophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate
CID 172838791
1-methoxy-3-nitrobenzene;sulfuryl dichloride
CID 87396674
(3-nitrophenyl) 5-bromo-2-methoxybenzenesulfonate
CID 26947556
1-(2,6-difluorophenyl)-2-(3-nitrophenoxy)ethanone
CID 60662380
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) 2,6-difluorobenzenesulfonate?
The IUPAC name of (3-nitrophenyl) 2,6-difluorobenzenesulfonate (CID 30325301) is (3-nitrophenyl) 2,6-difluorobenzenesulfonate.
What is the SMILES notation for (3-nitrophenyl) 2,6-difluorobenzenesulfonate?
The canonical SMILES for (3-nitrophenyl) 2,6-difluorobenzenesulfonate is O=[N+]([O-])c1cccc(OS(=O)(=O)c2c(F)cccc2F)c1.
What is the InChIKey of (3-nitrophenyl) 2,6-difluorobenzenesulfonate?
The InChIKey is NPVKLXYMXGIXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2NO5S/c13-10-5-2-6-11(14)12(10)21(18,19)20-9-4-1-3-8(7-9)15(16)17/h1-7H.
What are the key properties of (3-nitrophenyl) 2,6-difluorobenzenesulfonate?
(3-nitrophenyl) 2,6-difluorobenzenesulfonate has a molecular weight of 315.25 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) 2,6-difluorobenzenesulfonate is sourced from PubChem (CID 30325301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).