(3-fluorophenyl) 2-(4-nitrophenyl)ethanesulfonate

C14H12FNO5S — CID 75384667

IUPAC(3-fluorophenyl) 2-(4-nitrophenyl)ethanesulfonate
SMILESO=[N+]([O-])c1ccc(CCS(=O)(=O)Oc2cccc(F)c2)cc1
InChIInChI=1S/C14H12FNO5S/c15-12-2-1-3-14(10-12)21-22(19,20)9-8-11-4-6-13(7-5-11)16(17)18/h1-7,10H,8-9H2
InChIKeyYIBUHBAJCFODGI-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.69
Rot. Bonds6

About (3-fluorophenyl) 2-(4-nitrophenyl)ethanesulfonate

(3-fluorophenyl) 2-(4-nitrophenyl)ethanesulfonate (PubChem CID 75384667) has the molecular formula C14H12FNO5S and a molecular weight of 325.32 g/mol. Its IUPAC name is (3-fluorophenyl) 2-(4-nitrophenyl)ethanesulfonate.

Molecular Properties

Compound Name(3-fluorophenyl) 2-(4-nitrophenyl)ethanesulfonate
PubChem CID75384667
Molecular FormulaC14H12FNO5S
Molecular Weight325.32 g/mol
Exact Mass325.04
IUPAC Name(3-fluorophenyl) 2-(4-nitrophenyl)ethanesulfonate
SMILESO=[N+]([O-])c1ccc(CCS(=O)(=O)Oc2cccc(F)c2)cc1
InChIInChI=1S/C14H12FNO5S/c15-12-2-1-3-14(10-12)21-22(19,20)9-8-11-4-6-13(7-5-11)16(17)18/h1-7,10H,8-9H2
InChIKeyYIBUHBAJCFODGI-UHFFFAOYSA-N
XLogP2.69
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.69
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

1-fluoro-3-[(4-nitrophenyl)methoxy]benzene
CID 22137955
2-[(3-fluorophenoxy)methyl]-4-nitroaniline
CID 62193712
1-(2-ethylsulfonylethyl)-4-nitrobenzene
CID 147385511
1-[(3-fluorophenoxy)methyl]-3-nitrobenzene
CID 60628017
(3-nitrophenyl) 4-(2-phenylethyl)benzenesulfonate
CID 175521219
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
(3-iodophenyl) 2-phenylethanesulfonate
CID 47315670
CID 162317820
CID 162317820
[3-(3-nitrophenyl)phenyl] 4,4,4-trifluorobutane-1-sulfonate
CID 20816476
3-[2-(4-nitrophenyl)ethylsulfonyl]aniline
CID 81174608
3-fluoro-N-[4-(4-nitrophenoxy)phenyl]benzenesulfonamide
CID 3865441
1-[2-(3-fluorophenoxy)ethyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 36922135

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl) 2-(4-nitrophenyl)ethanesulfonate?
The IUPAC name of (3-fluorophenyl) 2-(4-nitrophenyl)ethanesulfonate (CID 75384667) is (3-fluorophenyl) 2-(4-nitrophenyl)ethanesulfonate.
What is the SMILES notation for (3-fluorophenyl) 2-(4-nitrophenyl)ethanesulfonate?
The canonical SMILES for (3-fluorophenyl) 2-(4-nitrophenyl)ethanesulfonate is O=[N+]([O-])c1ccc(CCS(=O)(=O)Oc2cccc(F)c2)cc1.
What is the InChIKey of (3-fluorophenyl) 2-(4-nitrophenyl)ethanesulfonate?
The InChIKey is YIBUHBAJCFODGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO5S/c15-12-2-1-3-14(10-12)21-22(19,20)9-8-11-4-6-13(7-5-11)16(17)18/h1-7,10H,8-9H2.
What are the key properties of (3-fluorophenyl) 2-(4-nitrophenyl)ethanesulfonate?
(3-fluorophenyl) 2-(4-nitrophenyl)ethanesulfonate has a molecular weight of 325.32 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) 2-(4-nitrophenyl)ethanesulfonate is sourced from PubChem (CID 75384667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).