(4-nitro-2-thiophen-2-ylphenyl) 3-acetylbenzenesulfonate

C18H13NO6S2 — CID 24511305

IUPAC(4-nitro-2-thiophen-2-ylphenyl) 3-acetylbenzenesulfonate
SMILESCC(=O)c1cccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2-c2cccs2)c1
InChIInChI=1S/C18H13NO6S2/c1-12(20)13-4-2-5-15(10-13)27(23,24)25-17-8-7-14(19(21)22)11-16(17)18-6-3-9-26-18/h2-11H,1H3
InChIKeyLQKKXAHQZSJDGV-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.29
Rot. Bonds6

About (4-nitro-2-thiophen-2-ylphenyl) 3-acetylbenzenesulfonate

(4-nitro-2-thiophen-2-ylphenyl) 3-acetylbenzenesulfonate (PubChem CID 24511305) has the molecular formula C18H13NO6S2 and a molecular weight of 403.44 g/mol. Its IUPAC name is (4-nitro-2-thiophen-2-ylphenyl) 3-acetylbenzenesulfonate.

Molecular Properties

Compound Name(4-nitro-2-thiophen-2-ylphenyl) 3-acetylbenzenesulfonate
PubChem CID24511305
Molecular FormulaC18H13NO6S2
Molecular Weight403.44 g/mol
Exact Mass403.02
IUPAC Name(4-nitro-2-thiophen-2-ylphenyl) 3-acetylbenzenesulfonate
SMILESCC(=O)c1cccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2-c2cccs2)c1
InChIInChI=1S/C18H13NO6S2/c1-12(20)13-4-2-5-15(10-13)27(23,24)25-17-8-7-14(19(21)22)11-16(17)18-6-3-9-26-18/h2-11H,1H3
InChIKeyLQKKXAHQZSJDGV-UHFFFAOYSA-N
XLogP4.29
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-nitro-2-thiophen-2-ylphenyl) 3-cyanobenzenesulfonate
CID 24511310
(4-nitro-2-thiophen-2-ylphenyl) 4-(diethylsulfamoyl)benzenesulfonate
CID 24511302
(4-nitro-2-thiophen-2-ylphenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate
CID 24622192
(4-nitro-2-thiophen-2-ylphenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate
CID 35316948
2-(2-methyl-5-nitrophenyl)thiophene
CID 57000344
1-(4-nitro-2-thiophen-2-ylphenoxy)-3-propan-2-yloxypropan-2-ol
CID 109415614
3-(4-nitro-2-thiophen-2-ylphenoxy)propanenitrile
CID 9476157
(2-chloro-4-fluorophenyl) 3-acetylbenzenesulfonate
CID 26947950
(2,4-dinitrophenyl) thiophene-2-sulfonate
CID 13159815
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
1-[3-(2-fluoro-4-nitrophenoxy)phenyl]ethanone
CID 47184501

Frequently Asked Questions

What is the IUPAC name of (4-nitro-2-thiophen-2-ylphenyl) 3-acetylbenzenesulfonate?
The IUPAC name of (4-nitro-2-thiophen-2-ylphenyl) 3-acetylbenzenesulfonate (CID 24511305) is (4-nitro-2-thiophen-2-ylphenyl) 3-acetylbenzenesulfonate.
What is the SMILES notation for (4-nitro-2-thiophen-2-ylphenyl) 3-acetylbenzenesulfonate?
The canonical SMILES for (4-nitro-2-thiophen-2-ylphenyl) 3-acetylbenzenesulfonate is CC(=O)c1cccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2-c2cccs2)c1.
What is the InChIKey of (4-nitro-2-thiophen-2-ylphenyl) 3-acetylbenzenesulfonate?
The InChIKey is LQKKXAHQZSJDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO6S2/c1-12(20)13-4-2-5-15(10-13)27(23,24)25-17-8-7-14(19(21)22)11-16(17)18-6-3-9-26-18/h2-11H,1H3.
What are the key properties of (4-nitro-2-thiophen-2-ylphenyl) 3-acetylbenzenesulfonate?
(4-nitro-2-thiophen-2-ylphenyl) 3-acetylbenzenesulfonate has a molecular weight of 403.44 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitro-2-thiophen-2-ylphenyl) 3-acetylbenzenesulfonate is sourced from PubChem (CID 24511305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).