(2-fluoro-5-nitrophenyl)methyl 4-methylbenzenesulfonate

C14H12FNO5S — CID 86673337

IUPAC(2-fluoro-5-nitrophenyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2cc([N+](=O)[O-])ccc2F)cc1
InChIInChI=1S/C14H12FNO5S/c1-10-2-5-13(6-3-10)22(19,20)21-9-11-8-12(16(17)18)4-7-14(11)15/h2-8H,9H2,1H3
InChIKeyJJLYKNPMQYHLLE-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.95
Rot. Bonds5

About (2-fluoro-5-nitrophenyl)methyl 4-methylbenzenesulfonate

(2-fluoro-5-nitrophenyl)methyl 4-methylbenzenesulfonate (PubChem CID 86673337) has the molecular formula C14H12FNO5S and a molecular weight of 325.32 g/mol. Its IUPAC name is (2-fluoro-5-nitrophenyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-fluoro-5-nitrophenyl)methyl 4-methylbenzenesulfonate
PubChem CID86673337
Molecular FormulaC14H12FNO5S
Molecular Weight325.32 g/mol
Exact Mass325.04
IUPAC Name(2-fluoro-5-nitrophenyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2cc([N+](=O)[O-])ccc2F)cc1
InChIInChI=1S/C14H12FNO5S/c1-10-2-5-13(6-3-10)22(19,20)21-9-11-8-12(16(17)18)4-7-14(11)15/h2-8H,9H2,1H3
InChIKeyJJLYKNPMQYHLLE-UHFFFAOYSA-N
XLogP2.95
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.95
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

[5-nitro-2-(5,5,6,6,6-pentafluoro-2-oxohexyl)phenyl]methyl 4-methylbenzenesulfonate
CID 159379044
1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
CID 91702423
1-(2-fluoro-5-nitrophenyl)-N-methylmethanamine
CID 82669041
CID 90126367
CID 90126367
[2-[(4-methylphenyl)sulfonyloxymethyl]-3-(4-nitrophenyl)propyl] 4-methylbenzenesulfonate
CID 88592485
1-fluoro-2-[(2-methoxy-5-nitrophenyl)methoxy]-4-methylbenzene
CID 64853757
1-O-ethyl 5-O-[(2-fluoro-5-nitrophenyl)methyl] pentanedioate
CID 91718301
(4-chlorophenyl)methyl 4-methylbenzenesulfonate
CID 13462594
(2-methylphenyl)methyl 4-methylbenzenesulfonate
CID 22244921
1-nitro-2-(2-phenylethyl)benzene;(2-nitrophenyl)methyl 4-methylbenzenesulfonate
CID 158309299
oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate
CID 157383449
2-hydroxyethyl 4-nitrobenzenesulfonate
CID 87287801

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-nitrophenyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (2-fluoro-5-nitrophenyl)methyl 4-methylbenzenesulfonate (CID 86673337) is (2-fluoro-5-nitrophenyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (2-fluoro-5-nitrophenyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (2-fluoro-5-nitrophenyl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2cc([N+](=O)[O-])ccc2F)cc1.
What is the InChIKey of (2-fluoro-5-nitrophenyl)methyl 4-methylbenzenesulfonate?
The InChIKey is JJLYKNPMQYHLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO5S/c1-10-2-5-13(6-3-10)22(19,20)21-9-11-8-12(16(17)18)4-7-14(11)15/h2-8H,9H2,1H3.
What are the key properties of (2-fluoro-5-nitrophenyl)methyl 4-methylbenzenesulfonate?
(2-fluoro-5-nitrophenyl)methyl 4-methylbenzenesulfonate has a molecular weight of 325.32 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-nitrophenyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86673337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).