2-(2-methylpropylsulfonyl)naphthalene-1,4-dione

C14H14O4S — CID 139943389

IUPAC2-(2-methylpropylsulfonyl)naphthalene-1,4-dione
SMILESCC(C)CS(=O)(=O)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C14H14O4S/c1-9(2)8-19(17,18)13-7-12(15)10-5-3-4-6-11(10)14(13)16/h3-7,9H,8H2,1-2H3
InChIKeyRVBQBIHBVFBKRJ-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.02
Rot. Bonds3

About 2-(2-methylpropylsulfonyl)naphthalene-1,4-dione

2-(2-methylpropylsulfonyl)naphthalene-1,4-dione (PubChem CID 139943389) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-(2-methylpropylsulfonyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(2-methylpropylsulfonyl)naphthalene-1,4-dione
PubChem CID139943389
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Name2-(2-methylpropylsulfonyl)naphthalene-1,4-dione
SMILESCC(C)CS(=O)(=O)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C14H14O4S/c1-9(2)8-19(17,18)13-7-12(15)10-5-3-4-6-11(10)14(13)16/h3-7,9H,8H2,1-2H3
InChIKeyRVBQBIHBVFBKRJ-UHFFFAOYSA-N
XLogP2.02
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-NAPHTHOQUINONE-2-SULFONIC ACID, K
CID 87254371
azane;1,4-dioxonaphthalene-2-sulfonic acid
CID 131881245
sodium;1,4-dioxonaphthalene-2-sulfonic acid;hydride
CID 173009524
3,4,5,6-tetrakis(2-methylpropylsulfonyl)cyclohexa-3,5-diene-1,2-dione
CID 19888270
3-(2-methylpropyl)-4-sulfanylidenenaphthalen-1-one
CID 139943437
2-methylnaphthalene-1,4-dione
CID 102070817
2-heptylnaphthalene-1,4-dione
CID 3016258
2-hexylnaphthalene-1,4-dione
CID 14200725
ethanol;2-methylnaphthalene-1,4-dione
CID 175255751
2-chloronaphthalene-1,4-dione
CID 12503870
2-methylsulfonylsulfanylnaphthalene-1,4-dione
CID 125350105
anthracene-9,10-dione;propane
CID 162068050

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylsulfonyl)naphthalene-1,4-dione?
The IUPAC name of 2-(2-methylpropylsulfonyl)naphthalene-1,4-dione (CID 139943389) is 2-(2-methylpropylsulfonyl)naphthalene-1,4-dione.
What is the SMILES notation for 2-(2-methylpropylsulfonyl)naphthalene-1,4-dione?
The canonical SMILES for 2-(2-methylpropylsulfonyl)naphthalene-1,4-dione is CC(C)CS(=O)(=O)C1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(2-methylpropylsulfonyl)naphthalene-1,4-dione?
The InChIKey is RVBQBIHBVFBKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S/c1-9(2)8-19(17,18)13-7-12(15)10-5-3-4-6-11(10)14(13)16/h3-7,9H,8H2,1-2H3.
What are the key properties of 2-(2-methylpropylsulfonyl)naphthalene-1,4-dione?
2-(2-methylpropylsulfonyl)naphthalene-1,4-dione has a molecular weight of 278.33 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylsulfonyl)naphthalene-1,4-dione is sourced from PubChem (CID 139943389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).