2-cyclohexyloxyethyl 4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid

C22H22BrCl2F3O8S2 — CID 159614484

IUPAC2-cyclohexyloxyethyl 4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(OCCOC1CCCCC1)c1ccc(CS(=O)(=O)c2c(Cl)sc(Cl)c2Br)cc1O
InChIInChI=1S/C20H21BrCl2O6S2.C2HF3O2/c21-16-17(19(23)30-18(16)22)31(26,27)11-12-6-7-14(15(24)10-12)20(25)29-9-8-28-13-4-2-1-3-5-13;3-2(4,5)1(6)7/h6-7,10,13,24H,1-5,8-9,11H2;(H,6,7)
InChIKeyPZUQQDHDMYBERN-UHFFFAOYSA-N
MW686.35 g/mol
LogP6.64
Rot. Bonds8

About 2-cyclohexyloxyethyl 4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid

2-cyclohexyloxyethyl 4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid (PubChem CID 159614484) has the molecular formula C22H22BrCl2F3O8S2 and a molecular weight of 686.35 g/mol. Its IUPAC name is 2-cyclohexyloxyethyl 4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-cyclohexyloxyethyl 4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid
PubChem CID159614484
Molecular FormulaC22H22BrCl2F3O8S2
Molecular Weight686.35 g/mol
Exact Mass683.93
IUPAC Name2-cyclohexyloxyethyl 4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(OCCOC1CCCCC1)c1ccc(CS(=O)(=O)c2c(Cl)sc(Cl)c2Br)cc1O
InChIInChI=1S/C20H21BrCl2O6S2.C2HF3O2/c21-16-17(19(23)30-18(16)22)31(26,27)11-12-6-7-14(15(24)10-12)20(25)29-9-8-28-13-4-2-1-3-5-13;3-2(4,5)1(6)7/h6-7,10,13,24H,1-5,8-9,11H2;(H,6,7)
InChIKeyPZUQQDHDMYBERN-UHFFFAOYSA-N
XLogP6.64
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.35
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyloxyethyl 4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-cyclohexyloxyethyl 4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid (CID 159614484) is 2-cyclohexyloxyethyl 4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-cyclohexyloxyethyl 4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-cyclohexyloxyethyl 4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(OCCOC1CCCCC1)c1ccc(CS(=O)(=O)c2c(Cl)sc(Cl)c2Br)cc1O.
What is the InChIKey of 2-cyclohexyloxyethyl 4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid?
The InChIKey is PZUQQDHDMYBERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrCl2O6S2.C2HF3O2/c21-16-17(19(23)30-18(16)22)31(26,27)11-12-6-7-14(15(24)10-12)20(25)29-9-8-28-13-4-2-1-3-5-13;3-2(4,5)1(6)7/h6-7,10,13,24H,1-5,8-9,11H2;(H,6,7).
What are the key properties of 2-cyclohexyloxyethyl 4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid?
2-cyclohexyloxyethyl 4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid has a molecular weight of 686.35 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyloxyethyl 4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159614484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).