tert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-hydroxybenzoate

C22H22O5S — CID 129083943

IUPACtert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-hydroxybenzoate
SMILESCC(C)(C)OC(=O)c1c(CS(=O)c2ccccc2)ccc(-c2ccoc2)c1O
InChIInChI=1S/C22H22O5S/c1-22(2,3)27-21(24)19-16(14-28(25)17-7-5-4-6-8-17)9-10-18(20(19)23)15-11-12-26-13-15/h4-13,23H,14H2,1-3H3
InChIKeyFVVCDGXNVUFXPA-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.92
Rot. Bonds5

About tert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-hydroxybenzoate

tert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-hydroxybenzoate (PubChem CID 129083943) has the molecular formula C22H22O5S and a molecular weight of 398.48 g/mol. Its IUPAC name is tert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-hydroxybenzoate.

Molecular Properties

Compound Nametert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-hydroxybenzoate
PubChem CID129083943
Molecular FormulaC22H22O5S
Molecular Weight398.48 g/mol
Exact Mass398.12
IUPAC Nametert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-hydroxybenzoate
SMILESCC(C)(C)OC(=O)c1c(CS(=O)c2ccccc2)ccc(-c2ccoc2)c1O
InChIInChI=1S/C22H22O5S/c1-22(2,3)27-21(24)19-16(14-28(25)17-7-5-4-6-8-17)9-10-18(20(19)23)15-11-12-26-13-15/h4-13,23H,14H2,1-3H3
InChIKeyFVVCDGXNVUFXPA-UHFFFAOYSA-N
XLogP4.92
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-methoxybenzoate
CID 67108004
tert-butyl 3-(furan-3-yl)-2-methoxy-6-[[oxo-phenyl-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanylidene]methyl]benzoate
CID 123754164
methyl 2-amino-3-(furan-3-yl)-6-(phenylsulfanylmethyl)benzoate
CID 129084289
tert-butyl 2,5-dimethyl-4-phenylfuran-3-carboxylate
CID 13130673
3-(2-ethylphenyl)furan
CID 146186542
tert-butyl 2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate
CID 156877045
tert-butyl 2-methyl-6-oxo-5-phenyl-4-thiophen-2-ylpyran-3-carboxylate
CID 132529192
CID 162139404
CID 162139404
tert-butyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 10753766
methyl 6-[(4-fluorophenyl)sulfonylmethyl]-3-(furan-3-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]benzoate
CID 158559169
tert-butyl 4-oxopyran-3-carboxylate
CID 83484745
4-[(2-methylphenyl)methylsulfinyl]benzoic acid
CID 60709126

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-hydroxybenzoate?
The IUPAC name of tert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-hydroxybenzoate (CID 129083943) is tert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-hydroxybenzoate.
What is the SMILES notation for tert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-hydroxybenzoate?
The canonical SMILES for tert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-hydroxybenzoate is CC(C)(C)OC(=O)c1c(CS(=O)c2ccccc2)ccc(-c2ccoc2)c1O.
What is the InChIKey of tert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-hydroxybenzoate?
The InChIKey is FVVCDGXNVUFXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5S/c1-22(2,3)27-21(24)19-16(14-28(25)17-7-5-4-6-8-17)9-10-18(20(19)23)15-11-12-26-13-15/h4-13,23H,14H2,1-3H3.
What are the key properties of tert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-hydroxybenzoate?
tert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-hydroxybenzoate has a molecular weight of 398.48 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-hydroxybenzoate is sourced from PubChem (CID 129083943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).