(3-fluoro-4-nitrophenyl) 4-methylbenzenesulfonate

C13H10FNO5S — CID 57476920

IUPAC(3-fluoro-4-nitrophenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])c(F)c2)cc1
InChIInChI=1S/C13H10FNO5S/c1-9-2-5-11(6-3-9)21(18,19)20-10-4-7-13(15(16)17)12(14)8-10/h2-8H,1H3
InChIKeyHKTBJLVYAAMIFU-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.81
Rot. Bonds4

About (3-fluoro-4-nitrophenyl) 4-methylbenzenesulfonate

(3-fluoro-4-nitrophenyl) 4-methylbenzenesulfonate (PubChem CID 57476920) has the molecular formula C13H10FNO5S and a molecular weight of 311.29 g/mol. Its IUPAC name is (3-fluoro-4-nitrophenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-fluoro-4-nitrophenyl) 4-methylbenzenesulfonate
PubChem CID57476920
Molecular FormulaC13H10FNO5S
Molecular Weight311.29 g/mol
Exact Mass311.03
IUPAC Name(3-fluoro-4-nitrophenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])c(F)c2)cc1
InChIInChI=1S/C13H10FNO5S/c1-9-2-5-11(6-3-9)21(18,19)20-10-4-7-13(15(16)17)12(14)8-10/h2-8H,1H3
InChIKeyHKTBJLVYAAMIFU-UHFFFAOYSA-N
XLogP2.81
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.81
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

p-Toluenesulfonic acid, m-nitrophenyl ester
CID 94890
2-Nitrophenyl 4-methylbenzenesulfonate
CID 94891
Benzenesulfonic acid, 4-methyl-, 4-nitrophenyl ester
CID 94970
4-Nitrophenyl phenylmethanesulfonate
CID 253891
Phenyl 3-nitrobenzenesulfonate
CID 95207
Benzenesulfonic acid 4-nitro-phenyl ester
CID 347803
Pentafluorophenyl 4-Nitrobenzenesulfonate
CID 2783096
2-Nitrophenyl 2,4,6-trimethylbenzene-1-sulfonate
CID 230706
Phenyl o-nitrobenzenesulphonate
CID 98543
2,4-Dinitrophenyl 4-methylbenzenesulfonate
CID 230690
(2-Methylphenyl) 3-nitrobenzenesulfonate
CID 286932
p-Tolyl 2-nitrobenzenesulfonate
CID 282593

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-nitrophenyl) 4-methylbenzenesulfonate?
The IUPAC name of (3-fluoro-4-nitrophenyl) 4-methylbenzenesulfonate (CID 57476920) is (3-fluoro-4-nitrophenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-fluoro-4-nitrophenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-fluoro-4-nitrophenyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])c(F)c2)cc1.
What is the InChIKey of (3-fluoro-4-nitrophenyl) 4-methylbenzenesulfonate?
The InChIKey is HKTBJLVYAAMIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO5S/c1-9-2-5-11(6-3-9)21(18,19)20-10-4-7-13(15(16)17)12(14)8-10/h2-8H,1H3.
What are the key properties of (3-fluoro-4-nitrophenyl) 4-methylbenzenesulfonate?
(3-fluoro-4-nitrophenyl) 4-methylbenzenesulfonate has a molecular weight of 311.29 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-nitrophenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 57476920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).