1-(4-tert-butylphenyl)-2-(3-chloro-4-nitrophenyl)sulfonylethanone

C18H18ClNO5S — CID 102115740

IUPAC1-(4-tert-butylphenyl)-2-(3-chloro-4-nitrophenyl)sulfonylethanone
SMILESCC(C)(C)c1ccc(C(=O)CS(=O)(=O)c2ccc([N+](=O)[O-])c(Cl)c2)cc1
InChIInChI=1S/C18H18ClNO5S/c1-18(2,3)13-6-4-12(5-7-13)17(21)11-26(24,25)14-8-9-16(20(22)23)15(19)10-14/h4-10H,11H2,1-3H3
InChIKeyINCNLULIEQPTEE-UHFFFAOYSA-N
MW395.86 g/mol
LogP4.20
Rot. Bonds5

About 1-(4-tert-butylphenyl)-2-(3-chloro-4-nitrophenyl)sulfonylethanone

1-(4-tert-butylphenyl)-2-(3-chloro-4-nitrophenyl)sulfonylethanone (PubChem CID 102115740) has the molecular formula C18H18ClNO5S and a molecular weight of 395.86 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(3-chloro-4-nitrophenyl)sulfonylethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-(3-chloro-4-nitrophenyl)sulfonylethanone
PubChem CID102115740
Molecular FormulaC18H18ClNO5S
Molecular Weight395.86 g/mol
Exact Mass395.06
IUPAC Name1-(4-tert-butylphenyl)-2-(3-chloro-4-nitrophenyl)sulfonylethanone
SMILESCC(C)(C)c1ccc(C(=O)CS(=O)(=O)c2ccc([N+](=O)[O-])c(Cl)c2)cc1
InChIInChI=1S/C18H18ClNO5S/c1-18(2,3)13-6-4-12(5-7-13)17(21)11-26(24,25)14-8-9-16(20(22)23)15(19)10-14/h4-10H,11H2,1-3H3
InChIKeyINCNLULIEQPTEE-UHFFFAOYSA-N
XLogP4.20
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-nitrophenyl)sulfonylethanone
CID 102115741
1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone
CID 10969213
1-(4-methoxy-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone
CID 974038
3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide
CID 82780349
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide
CID 17111352
2-(3-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethanone
CID 110823671
1-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfonylethanone
CID 162413850
3-tert-butyl-4-nitrobenzoic acid
CID 131376694
2-(4-nitrophenyl)sulfonyl-1-phenylethanone
CID 11088058
3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide
CID 82781173
N-(4-tert-butylphenyl)-N,3-dimethyl-4-nitrobenzamide
CID 60560008
3-chloro-N-(2-cyanobutan-2-yl)-4-nitrobenzamide
CID 103873377

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-(3-chloro-4-nitrophenyl)sulfonylethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-(3-chloro-4-nitrophenyl)sulfonylethanone (CID 102115740) is 1-(4-tert-butylphenyl)-2-(3-chloro-4-nitrophenyl)sulfonylethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(3-chloro-4-nitrophenyl)sulfonylethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-(3-chloro-4-nitrophenyl)sulfonylethanone is CC(C)(C)c1ccc(C(=O)CS(=O)(=O)c2ccc([N+](=O)[O-])c(Cl)c2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-(3-chloro-4-nitrophenyl)sulfonylethanone?
The InChIKey is INCNLULIEQPTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5S/c1-18(2,3)13-6-4-12(5-7-13)17(21)11-26(24,25)14-8-9-16(20(22)23)15(19)10-14/h4-10H,11H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-(3-chloro-4-nitrophenyl)sulfonylethanone?
1-(4-tert-butylphenyl)-2-(3-chloro-4-nitrophenyl)sulfonylethanone has a molecular weight of 395.86 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-(3-chloro-4-nitrophenyl)sulfonylethanone is sourced from PubChem (CID 102115740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).