(4-nitro-2-thiophen-2-ylphenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate

C18H14FNO7S2 — CID 35316948

IUPAC(4-nitro-2-thiophen-2-ylphenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate
SMILESCOc1cc(F)c(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2-c2cccs2)cc1OC
InChIInChI=1S/C18H14FNO7S2/c1-25-15-9-13(19)18(10-16(15)26-2)29(23,24)27-14-6-5-11(20(21)22)8-12(14)17-4-3-7-28-17/h3-10H,1-2H3
InChIKeyMFELLZDUQQRLNI-UHFFFAOYSA-N
MW439.44 g/mol
LogP4.25
Rot. Bonds7

About (4-nitro-2-thiophen-2-ylphenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate

(4-nitro-2-thiophen-2-ylphenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate (PubChem CID 35316948) has the molecular formula C18H14FNO7S2 and a molecular weight of 439.44 g/mol. Its IUPAC name is (4-nitro-2-thiophen-2-ylphenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate.

Molecular Properties

Compound Name(4-nitro-2-thiophen-2-ylphenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate
PubChem CID35316948
Molecular FormulaC18H14FNO7S2
Molecular Weight439.44 g/mol
Exact Mass439.02
IUPAC Name(4-nitro-2-thiophen-2-ylphenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate
SMILESCOc1cc(F)c(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2-c2cccs2)cc1OC
InChIInChI=1S/C18H14FNO7S2/c1-25-15-9-13(19)18(10-16(15)26-2)29(23,24)27-14-6-5-11(20(21)22)8-12(14)17-4-3-7-28-17/h3-10H,1-2H3
InChIKeyMFELLZDUQQRLNI-UHFFFAOYSA-N
XLogP4.25
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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) 4-(diethylsulfamoyl)benzenesulfonate
CID 24511302
(4-nitro-2-thiophen-2-ylphenyl) 3-acetylbenzenesulfonate
CID 24511305
(4-nitro-2-thiophen-2-ylphenyl) 3-cyanobenzenesulfonate
CID 24511310
(4-nitro-2-thiophen-2-ylphenyl) 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonate
CID 24622192
(2,4-dinitrophenyl) thiophene-2-sulfonate
CID 13159815
(2-fluorophenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate
CID 35289930
2-(2-methyl-5-nitrophenyl)thiophene
CID 57000344
2-(5-fluoro-2-methoxyphenyl)thiophene
CID 22723462
3-(2-methoxy-5-nitrophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 66488042
(5-fluoro-2-nitrophenyl) thiophene-2-sulfonate
CID 26949024
3-(4-nitro-2-thiophen-2-ylphenoxy)propanenitrile
CID 9476157
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(4-nitro-2-thiophen-2-ylphenoxy)propanamide
CID 9476193

Frequently Asked Questions

What is the IUPAC name of (4-nitro-2-thiophen-2-ylphenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate?
The IUPAC name of (4-nitro-2-thiophen-2-ylphenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate (CID 35316948) is (4-nitro-2-thiophen-2-ylphenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate.
What is the SMILES notation for (4-nitro-2-thiophen-2-ylphenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate?
The canonical SMILES for (4-nitro-2-thiophen-2-ylphenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate is COc1cc(F)c(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2-c2cccs2)cc1OC.
What is the InChIKey of (4-nitro-2-thiophen-2-ylphenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate?
The InChIKey is MFELLZDUQQRLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO7S2/c1-25-15-9-13(19)18(10-16(15)26-2)29(23,24)27-14-6-5-11(20(21)22)8-12(14)17-4-3-7-28-17/h3-10H,1-2H3.
What are the key properties of (4-nitro-2-thiophen-2-ylphenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate?
(4-nitro-2-thiophen-2-ylphenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate has a molecular weight of 439.44 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitro-2-thiophen-2-ylphenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate is sourced from PubChem (CID 35316948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).