7-naphthalen-2-ylsulfonylhept-1-en-3-one

C17H18O3S — CID 58338825

IUPAC7-naphthalen-2-ylsulfonylhept-1-en-3-one
SMILESC=CC(=O)CCCCS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C17H18O3S/c1-2-16(18)9-5-6-12-21(19,20)17-11-10-14-7-3-4-8-15(14)13-17/h2-4,7-8,10-11,13H,1,5-6,9,12H2
InChIKeyCHHIKLAXRVEPEI-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.54
Rot. Bonds7

About 7-naphthalen-2-ylsulfonylhept-1-en-3-one

7-naphthalen-2-ylsulfonylhept-1-en-3-one (PubChem CID 58338825) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 7-naphthalen-2-ylsulfonylhept-1-en-3-one.

Molecular Properties

Compound Name7-naphthalen-2-ylsulfonylhept-1-en-3-one
PubChem CID58338825
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name7-naphthalen-2-ylsulfonylhept-1-en-3-one
SMILESC=CC(=O)CCCCS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C17H18O3S/c1-2-16(18)9-5-6-12-21(19,20)17-11-10-14-7-3-4-8-15(14)13-17/h2-4,7-8,10-11,13H,1,5-6,9,12H2
InChIKeyCHHIKLAXRVEPEI-UHFFFAOYSA-N
XLogP3.54
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 64642402
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N-cyclopropyl-3-naphthalen-2-ylsulfonylpropanamide
CID 19584005
N,N-diethyl-2-naphthalen-2-ylsulfonylacetamide
CID 56731913
3-(4-chlorophenyl)sulfonyl-N-naphthalen-2-ylpropanamide
CID 2902895
2-(2-azidoethylsulfonyl)naphthalene
CID 61396912
2-(2-phenylprop-2-enylsulfonyl)naphthalene
CID 14925064
1-(4-bromophenyl)-2-naphthalen-2-ylsulfonylethanone
CID 7342256
Dispersing Agent NNO
CID 156594502
7-(benzenesulfonyl)heptanoic acid
CID 70396928
naphthalene-2-sulfonic acid
CID 8420
2-naphthalen-2-ylsulfonyl-N-(1,2,4-triazol-4-yl)acetamide
CID 3938080

Frequently Asked Questions

What is the IUPAC name of 7-naphthalen-2-ylsulfonylhept-1-en-3-one?
The IUPAC name of 7-naphthalen-2-ylsulfonylhept-1-en-3-one (CID 58338825) is 7-naphthalen-2-ylsulfonylhept-1-en-3-one.
What is the SMILES notation for 7-naphthalen-2-ylsulfonylhept-1-en-3-one?
The canonical SMILES for 7-naphthalen-2-ylsulfonylhept-1-en-3-one is C=CC(=O)CCCCS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of 7-naphthalen-2-ylsulfonylhept-1-en-3-one?
The InChIKey is CHHIKLAXRVEPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-2-16(18)9-5-6-12-21(19,20)17-11-10-14-7-3-4-8-15(14)13-17/h2-4,7-8,10-11,13H,1,5-6,9,12H2.
What are the key properties of 7-naphthalen-2-ylsulfonylhept-1-en-3-one?
7-naphthalen-2-ylsulfonylhept-1-en-3-one has a molecular weight of 302.40 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-naphthalen-2-ylsulfonylhept-1-en-3-one is sourced from PubChem (CID 58338825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).