naphthalen-1-yl 4-fluoro-3-nitrobenzenesulfonate

C16H10FNO5S — CID 100820707

IUPACnaphthalen-1-yl 4-fluoro-3-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Oc2cccc3ccccc23)ccc1F
InChIInChI=1S/C16H10FNO5S/c17-14-9-8-12(10-15(14)18(19)20)24(21,22)23-16-7-3-5-11-4-1-2-6-13(11)16/h1-10H
InChIKeyBLSNPRAYIGCTBF-UHFFFAOYSA-N
MW347.32 g/mol
LogP3.65
Rot. Bonds4

About naphthalen-1-yl 4-fluoro-3-nitrobenzenesulfonate

naphthalen-1-yl 4-fluoro-3-nitrobenzenesulfonate (PubChem CID 100820707) has the molecular formula C16H10FNO5S and a molecular weight of 347.32 g/mol. Its IUPAC name is naphthalen-1-yl 4-fluoro-3-nitrobenzenesulfonate.

Molecular Properties

Compound Namenaphthalen-1-yl 4-fluoro-3-nitrobenzenesulfonate
PubChem CID100820707
Molecular FormulaC16H10FNO5S
Molecular Weight347.32 g/mol
Exact Mass347.03
IUPAC Namenaphthalen-1-yl 4-fluoro-3-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Oc2cccc3ccccc23)ccc1F
InChIInChI=1S/C16H10FNO5S/c17-14-9-8-12(10-15(14)18(19)20)24(21,22)23-16-7-3-5-11-4-1-2-6-13(11)16/h1-10H
InChIKeyBLSNPRAYIGCTBF-UHFFFAOYSA-N
XLogP3.65
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 53.65
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

(4-acetamidonaphthalen-1-yl) 4-fluoro-3-nitrobenzenesulfonate
CID 100820691
naphthalen-1-yl 1,3-dioxoisoindole-5-sulfonate
CID 100820416
(5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate
CID 18075034
1-fluorosulfonyloxynaphthalene
CID 14897549
(4-methyl-2-nitrophenyl) naphthalene-2-sulfonate
CID 26528430
4-fluoro-N-[3-(hydroxymethoxy)phenyl]-3-nitrobenzenesulfonamide
CID 70121004
1-(5-fluoro-2-nitrophenyl)naphthalene
CID 121246133
4-fluoro-1-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene
CID 88833169
(2-nitrophenyl) 4-chloro-2-nitrobenzenesulfonate
CID 55566220
1-(2,5-dimethyl-4-nitrophenoxy)naphthalene
CID 66594066
naphthalen-1-yl sulfamate
CID 25056076
1-nitronaphthalene;hydrate
CID 174470741

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 4-fluoro-3-nitrobenzenesulfonate?
The IUPAC name of naphthalen-1-yl 4-fluoro-3-nitrobenzenesulfonate (CID 100820707) is naphthalen-1-yl 4-fluoro-3-nitrobenzenesulfonate.
What is the SMILES notation for naphthalen-1-yl 4-fluoro-3-nitrobenzenesulfonate?
The canonical SMILES for naphthalen-1-yl 4-fluoro-3-nitrobenzenesulfonate is O=[N+]([O-])c1cc(S(=O)(=O)Oc2cccc3ccccc23)ccc1F.
What is the InChIKey of naphthalen-1-yl 4-fluoro-3-nitrobenzenesulfonate?
The InChIKey is BLSNPRAYIGCTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FNO5S/c17-14-9-8-12(10-15(14)18(19)20)24(21,22)23-16-7-3-5-11-4-1-2-6-13(11)16/h1-10H.
What are the key properties of naphthalen-1-yl 4-fluoro-3-nitrobenzenesulfonate?
naphthalen-1-yl 4-fluoro-3-nitrobenzenesulfonate has a molecular weight of 347.32 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 4-fluoro-3-nitrobenzenesulfonate is sourced from PubChem (CID 100820707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).