2-[2-(4-methylsulfonyl-2-nitrobenzoyl)thian-3-yl]-2-oxoacetaldehyde

C15H15NO7S2 — CID 174719071

IUPAC2-[2-(4-methylsulfonyl-2-nitrobenzoyl)thian-3-yl]-2-oxoacetaldehyde
SMILESCS(=O)(=O)c1ccc(C(=O)C2SCCCC2C(=O)C=O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15NO7S2/c1-25(22,23)9-4-5-10(12(7-9)16(20)21)14(19)15-11(13(18)8-17)3-2-6-24-15/h4-5,7-8,11,15H,2-3,6H2,1H3
InChIKeyXYEFIRKQEUONJN-UHFFFAOYSA-N
MW385.42 g/mol
LogP1.46
Rot. Bonds6

About 2-[2-(4-methylsulfonyl-2-nitrobenzoyl)thian-3-yl]-2-oxoacetaldehyde

2-[2-(4-methylsulfonyl-2-nitrobenzoyl)thian-3-yl]-2-oxoacetaldehyde (PubChem CID 174719071) has the molecular formula C15H15NO7S2 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[2-(4-methylsulfonyl-2-nitrobenzoyl)thian-3-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[2-(4-methylsulfonyl-2-nitrobenzoyl)thian-3-yl]-2-oxoacetaldehyde
PubChem CID174719071
Molecular FormulaC15H15NO7S2
Molecular Weight385.42 g/mol
Exact Mass385.03
IUPAC Name2-[2-(4-methylsulfonyl-2-nitrobenzoyl)thian-3-yl]-2-oxoacetaldehyde
SMILESCS(=O)(=O)c1ccc(C(=O)C2SCCCC2C(=O)C=O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15NO7S2/c1-25(22,23)9-4-5-10(12(7-9)16(20)21)14(19)15-11(13(18)8-17)3-2-6-24-15/h4-5,7-8,11,15H,2-3,6H2,1H3
InChIKeyXYEFIRKQEUONJN-UHFFFAOYSA-N
XLogP1.46
TPSA128.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
CID 175407877
4-methylsulfonyl-2-nitrobenzamide
CID 66667626
2-(4-methylsulfonyl-2-nitrophenyl)propanedioic acid
CID 75488559
(2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 26598161
N-(2-hydroxyethyl)-N-methyl-4-methylsulfonyl-2-nitrobenzamide
CID 141410807
2-[1-(4-methylsulfonyl-2-nitrophenyl)azetidin-3-yl]acetic acid
CID 64616845
2-(4-methylsulfonyl-2-nitrophenyl)acetic acid
CID 26967608
4-(3-methylsulfonylphenyl)-2-nitrobenzoic acid
CID 53228102
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621
(4-methylsulfonyl-2-nitrophenyl)carbamic acid
CID 155271572
tert-butyl (2S)-2-cyclohexyl-2-[(4-methylsulfonyl-2-nitrobenzoyl)amino]acetate
CID 57462383
N-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 47282874

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylsulfonyl-2-nitrobenzoyl)thian-3-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[2-(4-methylsulfonyl-2-nitrobenzoyl)thian-3-yl]-2-oxoacetaldehyde (CID 174719071) is 2-[2-(4-methylsulfonyl-2-nitrobenzoyl)thian-3-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[2-(4-methylsulfonyl-2-nitrobenzoyl)thian-3-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[2-(4-methylsulfonyl-2-nitrobenzoyl)thian-3-yl]-2-oxoacetaldehyde is CS(=O)(=O)c1ccc(C(=O)C2SCCCC2C(=O)C=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-(4-methylsulfonyl-2-nitrobenzoyl)thian-3-yl]-2-oxoacetaldehyde?
The InChIKey is XYEFIRKQEUONJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO7S2/c1-25(22,23)9-4-5-10(12(7-9)16(20)21)14(19)15-11(13(18)8-17)3-2-6-24-15/h4-5,7-8,11,15H,2-3,6H2,1H3.
What are the key properties of 2-[2-(4-methylsulfonyl-2-nitrobenzoyl)thian-3-yl]-2-oxoacetaldehyde?
2-[2-(4-methylsulfonyl-2-nitrobenzoyl)thian-3-yl]-2-oxoacetaldehyde has a molecular weight of 385.42 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylsulfonyl-2-nitrobenzoyl)thian-3-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174719071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).