(5-fluoro-2-nitrophenyl) 4-tert-butylbenzenesulfonate

C16H16FNO5S — CID 26949055

IUPAC(5-fluoro-2-nitrophenyl) 4-tert-butylbenzenesulfonate
SMILESCC(C)(C)c1ccc(S(=O)(=O)Oc2cc(F)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16FNO5S/c1-16(2,3)11-4-7-13(8-5-11)24(21,22)23-15-10-12(17)6-9-14(15)18(19)20/h4-10H,1-3H3
InChIKeyGNKHPFRKHXBQRE-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.80
Rot. Bonds4

About (5-fluoro-2-nitrophenyl) 4-tert-butylbenzenesulfonate

(5-fluoro-2-nitrophenyl) 4-tert-butylbenzenesulfonate (PubChem CID 26949055) has the molecular formula C16H16FNO5S and a molecular weight of 353.37 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl) 4-tert-butylbenzenesulfonate.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl) 4-tert-butylbenzenesulfonate
PubChem CID26949055
Molecular FormulaC16H16FNO5S
Molecular Weight353.37 g/mol
Exact Mass353.07
IUPAC Name(5-fluoro-2-nitrophenyl) 4-tert-butylbenzenesulfonate
SMILESCC(C)(C)c1ccc(S(=O)(=O)Oc2cc(F)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16FNO5S/c1-16(2,3)11-4-7-13(8-5-11)24(21,22)23-15-10-12(17)6-9-14(15)18(19)20/h4-10H,1-3H3
InChIKeyGNKHPFRKHXBQRE-UHFFFAOYSA-N
XLogP3.80
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.80
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-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate
CID 18075034
(5-fluoro-2-nitrophenyl) 4-acetylbenzenesulfonate
CID 26949045
(5-fluoro-2-nitrophenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35297161
(5-fluoro-2-nitrophenyl) 2-chlorobenzenesulfonate
CID 26949065
(5-fluoro-2-nitrophenyl) 2,5-dibromobenzenesulfonate
CID 26949053
4-fluoro-2-[(2-methylpropan-2-yl)oxy]-1-nitrobenzene
CID 71757600
(5-fluoro-2-nitrophenyl) thiophene-2-sulfonate
CID 26949024
(5-fluoro-2-nitrophenyl) 4-bromo-2,6-dichlorobenzenesulfonate
CID 26949061
(5-fluoro-2-nitrophenyl) 2,3-dihydro-1-benzofuran-5-sulfonate
CID 46807919
(4-amino-3-nitrophenyl) 4-tert-butylbenzenesulfonate
CID 15585517
1-(5-fluoro-2-nitrophenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 9311790
N-(4-tert-butylphenyl)-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 7438477

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl) 4-tert-butylbenzenesulfonate?
The IUPAC name of (5-fluoro-2-nitrophenyl) 4-tert-butylbenzenesulfonate (CID 26949055) is (5-fluoro-2-nitrophenyl) 4-tert-butylbenzenesulfonate.
What is the SMILES notation for (5-fluoro-2-nitrophenyl) 4-tert-butylbenzenesulfonate?
The canonical SMILES for (5-fluoro-2-nitrophenyl) 4-tert-butylbenzenesulfonate is CC(C)(C)c1ccc(S(=O)(=O)Oc2cc(F)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of (5-fluoro-2-nitrophenyl) 4-tert-butylbenzenesulfonate?
The InChIKey is GNKHPFRKHXBQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO5S/c1-16(2,3)11-4-7-13(8-5-11)24(21,22)23-15-10-12(17)6-9-14(15)18(19)20/h4-10H,1-3H3.
What are the key properties of (5-fluoro-2-nitrophenyl) 4-tert-butylbenzenesulfonate?
(5-fluoro-2-nitrophenyl) 4-tert-butylbenzenesulfonate has a molecular weight of 353.37 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl) 4-tert-butylbenzenesulfonate is sourced from PubChem (CID 26949055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).