(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) 2-nitrobenzenesulfonate

C21H16FNO5S — CID 171727686

IUPAC(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) 2-nitrobenzenesulfonate
SMILESC#Cc1c(F)ccc2cc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])cc(C(C)C)c12
InChIInChI=1S/C21H16FNO5S/c1-4-16-18(22)10-9-14-11-15(12-17(13(2)3)21(14)16)28-29(26,27)20-8-6-5-7-19(20)23(24)25/h1,5-13H,2-3H3
InChIKeyUUQRVUGNGKINHJ-UHFFFAOYSA-N
MW413.43 g/mol
LogP4.76
Rot. Bonds5

About (5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) 2-nitrobenzenesulfonate

(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) 2-nitrobenzenesulfonate (PubChem CID 171727686) has the molecular formula C21H16FNO5S and a molecular weight of 413.43 g/mol. Its IUPAC name is (5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) 2-nitrobenzenesulfonate
PubChem CID171727686
Molecular FormulaC21H16FNO5S
Molecular Weight413.43 g/mol
Exact Mass413.07
IUPAC Name(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) 2-nitrobenzenesulfonate
SMILESC#Cc1c(F)ccc2cc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])cc(C(C)C)c12
InChIInChI=1S/C21H16FNO5S/c1-4-16-18(22)10-9-14-11-15(12-17(13(2)3)21(14)16)28-29(26,27)20-8-6-5-7-19(20)23(24)25/h1,5-13H,2-3H3
InChIKeyUUQRVUGNGKINHJ-UHFFFAOYSA-N
XLogP4.76
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.76
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) 2-nitrobenzenesulfonate?
The IUPAC name of (5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) 2-nitrobenzenesulfonate (CID 171727686) is (5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) 2-nitrobenzenesulfonate.
What is the SMILES notation for (5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) 2-nitrobenzenesulfonate?
The canonical SMILES for (5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) 2-nitrobenzenesulfonate is C#Cc1c(F)ccc2cc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])cc(C(C)C)c12.
What is the InChIKey of (5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) 2-nitrobenzenesulfonate?
The InChIKey is UUQRVUGNGKINHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO5S/c1-4-16-18(22)10-9-14-11-15(12-17(13(2)3)21(14)16)28-29(26,27)20-8-6-5-7-19(20)23(24)25/h1,5-13H,2-3H3.
What are the key properties of (5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) 2-nitrobenzenesulfonate?
(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) 2-nitrobenzenesulfonate has a molecular weight of 413.43 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) 2-nitrobenzenesulfonate is sourced from PubChem (CID 171727686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).