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

C23H24O5S — CID 67108004

IUPACtert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-methoxybenzoate
SMILESCOc1c(-c2ccoc2)ccc(CS(=O)c2ccccc2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C23H24O5S/c1-23(2,3)28-22(24)20-17(15-29(25)18-8-6-5-7-9-18)10-11-19(21(20)26-4)16-12-13-27-14-16/h5-14H,15H2,1-4H3
InChIKeySRMWIRFSJLUPDZ-UHFFFAOYSA-N
MW412.51 g/mol
LogP5.22
Rot. Bonds6

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

tert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-methoxybenzoate (PubChem CID 67108004) has the molecular formula C23H24O5S and a molecular weight of 412.51 g/mol. Its IUPAC name is tert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-methoxybenzoate.

Molecular Properties

Compound Nametert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-methoxybenzoate
PubChem CID67108004
Molecular FormulaC23H24O5S
Molecular Weight412.51 g/mol
Exact Mass412.13
IUPAC Nametert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-methoxybenzoate
SMILESCOc1c(-c2ccoc2)ccc(CS(=O)c2ccccc2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C23H24O5S/c1-23(2,3)28-22(24)20-17(15-29(25)18-8-6-5-7-9-18)10-11-19(21(20)26-4)16-12-13-27-14-16/h5-14H,15H2,1-4H3
InChIKeySRMWIRFSJLUPDZ-UHFFFAOYSA-N
XLogP5.22
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-methoxybenzoate with MolForge

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Related Compounds

tert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-hydroxybenzoate
CID 129083943
methyl 6-(benzenesulfinylmethyl)-2-[2-(dimethylamino)ethoxy]-3-(furan-3-yl)benzoate
CID 129084137
ethyl 6-(benzenesulfinylmethyl)-2-methoxy-3-pyridin-3-ylbenzoate
CID 129083982
tert-butyl 3-(furan-3-yl)-2-methoxy-6-[[oxo-phenyl-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanylidene]methyl]benzoate
CID 123754164
methyl 3-(furan-3-yl)-2-methoxy-6-[(3-methoxyphenyl)sulfonylmethyl]benzoate
CID 67107512
tert-butyl formate;methyl 2-(azetidin-1-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate
CID 174655478
methyl 6-[(4-fluorophenyl)sulfonylmethyl]-3-(furan-3-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]benzoate
CID 158559169
methyl 2-amino-3-(furan-3-yl)-6-(phenylsulfanylmethyl)benzoate
CID 129084289
2,2-dimethylpropanoyl 2-(azetidin-3-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate
CID 174655486
3-(2-ethylphenyl)furan
CID 146186542
methyl 2,6-dimethoxy-3-phenylbenzoate
CID 142664398
tert-butyl 2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate
CID 156877045

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-methoxybenzoate?
The IUPAC name of tert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-methoxybenzoate (CID 67108004) is tert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-methoxybenzoate.
What is the SMILES notation for tert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-methoxybenzoate?
The canonical SMILES for tert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-methoxybenzoate is COc1c(-c2ccoc2)ccc(CS(=O)c2ccccc2)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-methoxybenzoate?
The InChIKey is SRMWIRFSJLUPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O5S/c1-23(2,3)28-22(24)20-17(15-29(25)18-8-6-5-7-9-18)10-11-19(21(20)26-4)16-12-13-27-14-16/h5-14H,15H2,1-4H3.
What are the key properties of tert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-methoxybenzoate?
tert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-methoxybenzoate has a molecular weight of 412.51 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 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-methoxybenzoate is sourced from PubChem (CID 67108004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).