[4-[5-(2,4,5-trifluoro-3-methoxybenzoyl)thiophen-2-yl]phenyl] sulfamate

C18H12F3NO5S2 — CID 122652978

IUPAC[4-[5-(2,4,5-trifluoro-3-methoxybenzoyl)thiophen-2-yl]phenyl] sulfamate
SMILESCOc1c(F)c(F)cc(C(=O)c2ccc(-c3ccc(OS(N)(=O)=O)cc3)s2)c1F
InChIInChI=1S/C18H12F3NO5S2/c1-26-18-15(20)11(8-12(19)16(18)21)17(23)14-7-6-13(28-14)9-2-4-10(5-3-9)27-29(22,24)25/h2-8H,1H3,(H2,22,24,25)
InChIKeyNNRJJLQRISMYKI-UHFFFAOYSA-N
MW443.42 g/mol
LogP3.65
Rot. Bonds6

About [4-[5-(2,4,5-trifluoro-3-methoxybenzoyl)thiophen-2-yl]phenyl] sulfamate

[4-[5-(2,4,5-trifluoro-3-methoxybenzoyl)thiophen-2-yl]phenyl] sulfamate (PubChem CID 122652978) has the molecular formula C18H12F3NO5S2 and a molecular weight of 443.42 g/mol. Its IUPAC name is [4-[5-(2,4,5-trifluoro-3-methoxybenzoyl)thiophen-2-yl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[5-(2,4,5-trifluoro-3-methoxybenzoyl)thiophen-2-yl]phenyl] sulfamate
PubChem CID122652978
Molecular FormulaC18H12F3NO5S2
Molecular Weight443.42 g/mol
Exact Mass443.01
IUPAC Name[4-[5-(2,4,5-trifluoro-3-methoxybenzoyl)thiophen-2-yl]phenyl] sulfamate
SMILESCOc1c(F)c(F)cc(C(=O)c2ccc(-c3ccc(OS(N)(=O)=O)cc3)s2)c1F
InChIInChI=1S/C18H12F3NO5S2/c1-26-18-15(20)11(8-12(19)16(18)21)17(23)14-7-6-13(28-14)9-2-4-10(5-3-9)27-29(22,24)25/h2-8H,1H3,(H2,22,24,25)
InChIKeyNNRJJLQRISMYKI-UHFFFAOYSA-N
XLogP3.65
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(4,5-difluoro-3-methoxy-2-methylphenyl)-[5-(3,4,5-trimethylphenyl)thiophen-2-yl]methanone
CID 122660682
[5-(3-aminophenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 122652901
[5-(3-hydroxyphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 122652921
2,4,5-trifluoro-3-methoxybenzoyl chloride
CID 2775281
N-hydroxy-5-(4-methoxyphenyl)thiophene-2-carboxamide
CID 58657217
[5-(2-hydroxyphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 122653018
(3-hydroxyphenyl)-[5-(4-methoxyphenyl)thiophen-2-yl]methanone
CID 56928772
(3-methylphenyl) 2,4,5-trifluoro-3-methoxybenzoate
CID 91730444
2-hydroxyethyl 2,4,5-trifluoro-3-methoxybenzoate;methanesulfonic acid
CID 87347353
5-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 46083095
[(E)-2-(2,4,5-trifluoro-3-methoxybenzoyl)oxyethenyl] 2,4,5-trifluoro-3-methoxybenzoate
CID 153252588
5-(4-fluorophenyl)-N-propan-2-ylthiophene-2-carboxamide
CID 35807263

Frequently Asked Questions

What is the IUPAC name of [4-[5-(2,4,5-trifluoro-3-methoxybenzoyl)thiophen-2-yl]phenyl] sulfamate?
The IUPAC name of [4-[5-(2,4,5-trifluoro-3-methoxybenzoyl)thiophen-2-yl]phenyl] sulfamate (CID 122652978) is [4-[5-(2,4,5-trifluoro-3-methoxybenzoyl)thiophen-2-yl]phenyl] sulfamate.
What is the SMILES notation for [4-[5-(2,4,5-trifluoro-3-methoxybenzoyl)thiophen-2-yl]phenyl] sulfamate?
The canonical SMILES for [4-[5-(2,4,5-trifluoro-3-methoxybenzoyl)thiophen-2-yl]phenyl] sulfamate is COc1c(F)c(F)cc(C(=O)c2ccc(-c3ccc(OS(N)(=O)=O)cc3)s2)c1F.
What is the InChIKey of [4-[5-(2,4,5-trifluoro-3-methoxybenzoyl)thiophen-2-yl]phenyl] sulfamate?
The InChIKey is NNRJJLQRISMYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO5S2/c1-26-18-15(20)11(8-12(19)16(18)21)17(23)14-7-6-13(28-14)9-2-4-10(5-3-9)27-29(22,24)25/h2-8H,1H3,(H2,22,24,25).
What are the key properties of [4-[5-(2,4,5-trifluoro-3-methoxybenzoyl)thiophen-2-yl]phenyl] sulfamate?
[4-[5-(2,4,5-trifluoro-3-methoxybenzoyl)thiophen-2-yl]phenyl] sulfamate has a molecular weight of 443.42 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(2,4,5-trifluoro-3-methoxybenzoyl)thiophen-2-yl]phenyl] sulfamate is sourced from PubChem (CID 122652978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).