acetic acid;4-[2-(1,2-dihydroacenaphthylen-1-ylsulfonyl)ethyl]pyridine

C21H21NO4S — CID 16682323

IUPACacetic acid;4-[2-(1,2-dihydroacenaphthylen-1-ylsulfonyl)ethyl]pyridine
SMILESCC(=O)O.O=S(=O)(CCc1ccncc1)C1Cc2cccc3cccc1c23
InChIInChI=1S/C19H17NO2S.C2H4O2/c21-23(22,12-9-14-7-10-20-11-8-14)18-13-16-5-1-3-15-4-2-6-17(18)19(15)16;1-2(3)4/h1-8,10-11,18H,9,12-13H2;1H3,(H,3,4)
InChIKeyNMBBMKIPIQKRFX-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.58
Rot. Bonds4

About acetic acid;4-[2-(1,2-dihydroacenaphthylen-1-ylsulfonyl)ethyl]pyridine

acetic acid;4-[2-(1,2-dihydroacenaphthylen-1-ylsulfonyl)ethyl]pyridine (PubChem CID 16682323) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is acetic acid;4-[2-(1,2-dihydroacenaphthylen-1-ylsulfonyl)ethyl]pyridine.

Molecular Properties

Compound Nameacetic acid;4-[2-(1,2-dihydroacenaphthylen-1-ylsulfonyl)ethyl]pyridine
PubChem CID16682323
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Nameacetic acid;4-[2-(1,2-dihydroacenaphthylen-1-ylsulfonyl)ethyl]pyridine
SMILESCC(=O)O.O=S(=O)(CCc1ccncc1)C1Cc2cccc3cccc1c23
InChIInChI=1S/C19H17NO2S.C2H4O2/c21-23(22,12-9-14-7-10-20-11-8-14)18-13-16-5-1-3-15-4-2-6-17(18)19(15)16;1-2(3)4/h1-8,10-11,18H,9,12-13H2;1H3,(H,3,4)
InChIKeyNMBBMKIPIQKRFX-UHFFFAOYSA-N
XLogP3.58
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[2-(1,2-dihydroacenaphthylen-1-ylsulfonyl)ethyl]pyridine?
The IUPAC name of acetic acid;4-[2-(1,2-dihydroacenaphthylen-1-ylsulfonyl)ethyl]pyridine (CID 16682323) is acetic acid;4-[2-(1,2-dihydroacenaphthylen-1-ylsulfonyl)ethyl]pyridine.
What is the SMILES notation for acetic acid;4-[2-(1,2-dihydroacenaphthylen-1-ylsulfonyl)ethyl]pyridine?
The canonical SMILES for acetic acid;4-[2-(1,2-dihydroacenaphthylen-1-ylsulfonyl)ethyl]pyridine is CC(=O)O.O=S(=O)(CCc1ccncc1)C1Cc2cccc3cccc1c23.
What is the InChIKey of acetic acid;4-[2-(1,2-dihydroacenaphthylen-1-ylsulfonyl)ethyl]pyridine?
The InChIKey is NMBBMKIPIQKRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2S.C2H4O2/c21-23(22,12-9-14-7-10-20-11-8-14)18-13-16-5-1-3-15-4-2-6-17(18)19(15)16;1-2(3)4/h1-8,10-11,18H,9,12-13H2;1H3,(H,3,4).
What are the key properties of acetic acid;4-[2-(1,2-dihydroacenaphthylen-1-ylsulfonyl)ethyl]pyridine?
acetic acid;4-[2-(1,2-dihydroacenaphthylen-1-ylsulfonyl)ethyl]pyridine has a molecular weight of 383.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[2-(1,2-dihydroacenaphthylen-1-ylsulfonyl)ethyl]pyridine is sourced from PubChem (CID 16682323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).