4-(4-methylphenyl)sulfonylbut-2-ynyl 4-nitrobenzoate

C18H15NO6S — CID 2244013

IUPAC4-(4-methylphenyl)sulfonylbut-2-ynyl 4-nitrobenzoate
SMILESCc1ccc(S(=O)(=O)CC#CCOC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H15NO6S/c1-14-4-10-17(11-5-14)26(23,24)13-3-2-12-25-18(20)15-6-8-16(9-7-15)19(21)22/h4-11H,12-13H2,1H3
InChIKeyXFUYNASYVIGKBI-UHFFFAOYSA-N
MW373.39 g/mol
LogP2.54
Rot. Bonds5

About 4-(4-methylphenyl)sulfonylbut-2-ynyl 4-nitrobenzoate

4-(4-methylphenyl)sulfonylbut-2-ynyl 4-nitrobenzoate (PubChem CID 2244013) has the molecular formula C18H15NO6S and a molecular weight of 373.39 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonylbut-2-ynyl 4-nitrobenzoate.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonylbut-2-ynyl 4-nitrobenzoate
PubChem CID2244013
Molecular FormulaC18H15NO6S
Molecular Weight373.39 g/mol
Exact Mass373.06
IUPAC Name4-(4-methylphenyl)sulfonylbut-2-ynyl 4-nitrobenzoate
SMILESCc1ccc(S(=O)(=O)CC#CCOC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H15NO6S/c1-14-4-10-17(11-5-14)26(23,24)13-3-2-12-25-18(20)15-6-8-16(9-7-15)19(21)22/h4-11H,12-13H2,1H3
InChIKeyXFUYNASYVIGKBI-UHFFFAOYSA-N
XLogP2.54
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonylbut-2-ynyl 4-nitrobenzoate?
The IUPAC name of 4-(4-methylphenyl)sulfonylbut-2-ynyl 4-nitrobenzoate (CID 2244013) is 4-(4-methylphenyl)sulfonylbut-2-ynyl 4-nitrobenzoate.
What is the SMILES notation for 4-(4-methylphenyl)sulfonylbut-2-ynyl 4-nitrobenzoate?
The canonical SMILES for 4-(4-methylphenyl)sulfonylbut-2-ynyl 4-nitrobenzoate is Cc1ccc(S(=O)(=O)CC#CCOC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonylbut-2-ynyl 4-nitrobenzoate?
The InChIKey is XFUYNASYVIGKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO6S/c1-14-4-10-17(11-5-14)26(23,24)13-3-2-12-25-18(20)15-6-8-16(9-7-15)19(21)22/h4-11H,12-13H2,1H3.
What are the key properties of 4-(4-methylphenyl)sulfonylbut-2-ynyl 4-nitrobenzoate?
4-(4-methylphenyl)sulfonylbut-2-ynyl 4-nitrobenzoate has a molecular weight of 373.39 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonylbut-2-ynyl 4-nitrobenzoate is sourced from PubChem (CID 2244013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).