2-naphthalen-2-ylsulfonylcyclohexa-2,5-diene-1,4-dione

C16H10O4S — CID 86102688

IUPAC2-naphthalen-2-ylsulfonylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(S(=O)(=O)c2ccc3ccccc3c2)=C1
InChIInChI=1S/C16H10O4S/c17-13-6-8-15(18)16(10-13)21(19,20)14-7-5-11-3-1-2-4-12(11)9-14/h1-10H
InChIKeyJSIFMKFNMAYIQQ-UHFFFAOYSA-N
MW298.32 g/mol
LogP2.21
Rot. Bonds2

About 2-naphthalen-2-ylsulfonylcyclohexa-2,5-diene-1,4-dione

2-naphthalen-2-ylsulfonylcyclohexa-2,5-diene-1,4-dione (PubChem CID 86102688) has the molecular formula C16H10O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-naphthalen-2-ylsulfonylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-naphthalen-2-ylsulfonylcyclohexa-2,5-diene-1,4-dione
PubChem CID86102688
Molecular FormulaC16H10O4S
Molecular Weight298.32 g/mol
Exact Mass298.03
IUPAC Name2-naphthalen-2-ylsulfonylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(S(=O)(=O)c2ccc3ccccc3c2)=C1
InChIInChI=1S/C16H10O4S/c17-13-6-8-15(18)16(10-13)21(19,20)14-7-5-11-3-1-2-4-12(11)9-14/h1-10H
InChIKeyJSIFMKFNMAYIQQ-UHFFFAOYSA-N
XLogP2.21
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

CID 518736
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CID 276683
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CID 314728
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CID 797551
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CID 127041811
CID 127041811
CID 515138
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CID 581590
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CID 14925064
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CID 747791
CID 747791
CID 804084
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CID 851230
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CID 3092020
CID 3092020

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-ylsulfonylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-naphthalen-2-ylsulfonylcyclohexa-2,5-diene-1,4-dione (CID 86102688) is 2-naphthalen-2-ylsulfonylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-naphthalen-2-ylsulfonylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-naphthalen-2-ylsulfonylcyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(S(=O)(=O)c2ccc3ccccc3c2)=C1.
What is the InChIKey of 2-naphthalen-2-ylsulfonylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is JSIFMKFNMAYIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O4S/c17-13-6-8-15(18)16(10-13)21(19,20)14-7-5-11-3-1-2-4-12(11)9-14/h1-10H.
What are the key properties of 2-naphthalen-2-ylsulfonylcyclohexa-2,5-diene-1,4-dione?
2-naphthalen-2-ylsulfonylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 298.32 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-2-ylsulfonylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 86102688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).