methyl 6-[(4-fluorophenyl)sulfonylmethyl]-3-(furan-3-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]benzoate

C27H29FO8S — CID 158559169

IUPACmethyl 6-[(4-fluorophenyl)sulfonylmethyl]-3-(furan-3-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]benzoate
SMILESCOC(=O)c1c(CS(=O)(=O)c2ccc(F)cc2)ccc(-c2ccoc2)c1OCCCC(=O)OC(C)(C)C
InChIInChI=1S/C27H29FO8S/c1-27(2,3)36-23(29)6-5-14-35-25-22(18-13-15-34-16-18)12-7-19(24(25)26(30)33-4)17-37(31,32)21-10-8-20(28)9-11-21/h7-13,15-16H,5-6,14,17H2,1-4H3
InChIKeyHQRAEZCIVUWHHS-UHFFFAOYSA-N
MW532.59 g/mol
LogP5.35
Rot. Bonds10

About methyl 6-[(4-fluorophenyl)sulfonylmethyl]-3-(furan-3-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]benzoate

methyl 6-[(4-fluorophenyl)sulfonylmethyl]-3-(furan-3-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]benzoate (PubChem CID 158559169) has the molecular formula C27H29FO8S and a molecular weight of 532.59 g/mol. Its IUPAC name is methyl 6-[(4-fluorophenyl)sulfonylmethyl]-3-(furan-3-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]benzoate.

Molecular Properties

Compound Namemethyl 6-[(4-fluorophenyl)sulfonylmethyl]-3-(furan-3-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]benzoate
PubChem CID158559169
Molecular FormulaC27H29FO8S
Molecular Weight532.59 g/mol
Exact Mass532.16
IUPAC Namemethyl 6-[(4-fluorophenyl)sulfonylmethyl]-3-(furan-3-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]benzoate
SMILESCOC(=O)c1c(CS(=O)(=O)c2ccc(F)cc2)ccc(-c2ccoc2)c1OCCCC(=O)OC(C)(C)C
InChIInChI=1S/C27H29FO8S/c1-27(2,3)36-23(29)6-5-14-35-25-22(18-13-15-34-16-18)12-7-19(24(25)26(30)33-4)17-37(31,32)21-10-8-20(28)9-11-21/h7-13,15-16H,5-6,14,17H2,1-4H3
InChIKeyHQRAEZCIVUWHHS-UHFFFAOYSA-N
XLogP5.35
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 55.35
H-Bond Donors ≤ 50
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 methyl 6-[(4-fluorophenyl)sulfonylmethyl]-3-(furan-3-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]benzoate?
The IUPAC name of methyl 6-[(4-fluorophenyl)sulfonylmethyl]-3-(furan-3-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]benzoate (CID 158559169) is methyl 6-[(4-fluorophenyl)sulfonylmethyl]-3-(furan-3-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]benzoate.
What is the SMILES notation for methyl 6-[(4-fluorophenyl)sulfonylmethyl]-3-(furan-3-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]benzoate?
The canonical SMILES for methyl 6-[(4-fluorophenyl)sulfonylmethyl]-3-(furan-3-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]benzoate is COC(=O)c1c(CS(=O)(=O)c2ccc(F)cc2)ccc(-c2ccoc2)c1OCCCC(=O)OC(C)(C)C.
What is the InChIKey of methyl 6-[(4-fluorophenyl)sulfonylmethyl]-3-(furan-3-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]benzoate?
The InChIKey is HQRAEZCIVUWHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FO8S/c1-27(2,3)36-23(29)6-5-14-35-25-22(18-13-15-34-16-18)12-7-19(24(25)26(30)33-4)17-37(31,32)21-10-8-20(28)9-11-21/h7-13,15-16H,5-6,14,17H2,1-4H3.
What are the key properties of methyl 6-[(4-fluorophenyl)sulfonylmethyl]-3-(furan-3-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]benzoate?
methyl 6-[(4-fluorophenyl)sulfonylmethyl]-3-(furan-3-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]benzoate has a molecular weight of 532.59 g/mol, XLogP of 5.35, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-fluorophenyl)sulfonylmethyl]-3-(furan-3-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]benzoate is sourced from PubChem (CID 158559169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).