2-imino-5-methylsulfonylanthracen-1-one

C15H11NO3S — CID 163951696

IUPAC2-imino-5-methylsulfonylanthracen-1-one
SMILES[H]/N=C1\C=Cc2cc3c(S(C)(=O)=O)cccc3cc2C1=O
InChIInChI=1S/C15H11NO3S/c1-20(18,19)14-4-2-3-9-8-12-10(7-11(9)14)5-6-13(16)15(12)17/h2-8,16H,1H3/b16-13+
InChIKeyRZWLLDGWLXCAPT-DTQAZKPQSA-N
MW285.32 g/mol
LogP2.47
Rot. Bonds1

About 2-imino-5-methylsulfonylanthracen-1-one

2-imino-5-methylsulfonylanthracen-1-one (PubChem CID 163951696) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-imino-5-methylsulfonylanthracen-1-one.

Molecular Properties

Compound Name2-imino-5-methylsulfonylanthracen-1-one
PubChem CID163951696
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Name2-imino-5-methylsulfonylanthracen-1-one
SMILES[H]/N=C1\C=Cc2cc3c(S(C)(=O)=O)cccc3cc2C1=O
InChIInChI=1S/C15H11NO3S/c1-20(18,19)14-4-2-3-9-8-12-10(7-11(9)14)5-6-13(16)15(12)17/h2-8,16H,1H3/b16-13+
InChIKeyRZWLLDGWLXCAPT-DTQAZKPQSA-N
XLogP2.47
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 6-imino-5-oxonaphthalene-1-sulfonate
CID 130439649
1-methylsulfonylnaphthalene
CID 11206535
ethane;2-imino-4-methylsulfonylnaphthalen-1-one
CID 144598380
2-imino-5-(methylidene-oxo-propan-2-yloxy-λ6-sulfanyl)naphthalen-1-one
CID 143564076
anthracene-1,2-dione
CID 160810098
10,14-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-one
CID 118473639
(6-imino-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate
CID 163604199
[4-[2-[4-(6-imino-5-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl] 6-imino-5-oxonaphthalene-1-sulfonate
CID 145481831
disodium;anthracene-1,5-disulfonate
CID 87786614
1,2,3-tris(methylsulfonyl)naphthalene
CID 175594976
6,7-bis(methylsulfonyloxy)naphthalene-1-sulfonic acid
CID 10092132
1-chloro-7-methyl-6-methylsulfonylnaphthalene
CID 20773091

Frequently Asked Questions

What is the IUPAC name of 2-imino-5-methylsulfonylanthracen-1-one?
The IUPAC name of 2-imino-5-methylsulfonylanthracen-1-one (CID 163951696) is 2-imino-5-methylsulfonylanthracen-1-one.
What is the SMILES notation for 2-imino-5-methylsulfonylanthracen-1-one?
The canonical SMILES for 2-imino-5-methylsulfonylanthracen-1-one is [H]/N=C1\C=Cc2cc3c(S(C)(=O)=O)cccc3cc2C1=O.
What is the InChIKey of 2-imino-5-methylsulfonylanthracen-1-one?
The InChIKey is RZWLLDGWLXCAPT-DTQAZKPQSA-N. The full InChI is InChI=1S/C15H11NO3S/c1-20(18,19)14-4-2-3-9-8-12-10(7-11(9)14)5-6-13(16)15(12)17/h2-8,16H,1H3/b16-13+.
What are the key properties of 2-imino-5-methylsulfonylanthracen-1-one?
2-imino-5-methylsulfonylanthracen-1-one has a molecular weight of 285.32 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-5-methylsulfonylanthracen-1-one is sourced from PubChem (CID 163951696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).