tert-butyl formate;methyl 2-(azetidin-1-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate

C27H31NO8S — CID 174655478

IUPACtert-butyl formate;methyl 2-(azetidin-1-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate
SMILESCC(C)(C)OC=O.COC(=O)c1c(CS(=O)(=O)c2ccccc2)ccc(-c2ccoc2)c1ON1CCC1
InChIInChI=1S/C22H21NO6S.C5H10O2/c1-27-22(24)20-17(15-30(25,26)18-6-3-2-4-7-18)8-9-19(16-10-13-28-14-16)21(20)29-23-11-5-12-23;1-5(2,3)7-4-6/h2-4,6-10,13-14H,5,11-12,15H2,1H3;4H,1-3H3
InChIKeyOJMVCCHGOOIPLM-UHFFFAOYSA-N
MW529.61 g/mol
LogP4.66
Rot. Bonds8

About tert-butyl formate;methyl 2-(azetidin-1-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate

tert-butyl formate;methyl 2-(azetidin-1-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate (PubChem CID 174655478) has the molecular formula C27H31NO8S and a molecular weight of 529.61 g/mol. Its IUPAC name is tert-butyl formate;methyl 2-(azetidin-1-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate.

Molecular Properties

Compound Nametert-butyl formate;methyl 2-(azetidin-1-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate
PubChem CID174655478
Molecular FormulaC27H31NO8S
Molecular Weight529.61 g/mol
Exact Mass529.18
IUPAC Nametert-butyl formate;methyl 2-(azetidin-1-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate
SMILESCC(C)(C)OC=O.COC(=O)c1c(CS(=O)(=O)c2ccccc2)ccc(-c2ccoc2)c1ON1CCC1
InChIInChI=1S/C22H21NO6S.C5H10O2/c1-27-22(24)20-17(15-30(25,26)18-6-3-2-4-7-18)8-9-19(16-10-13-28-14-16)21(20)29-23-11-5-12-23;1-5(2,3)7-4-6/h2-4,6-10,13-14H,5,11-12,15H2,1H3;4H,1-3H3
InChIKeyOJMVCCHGOOIPLM-UHFFFAOYSA-N
XLogP4.66
TPSA112.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.61
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(furan-3-yl)-2-methoxy-6-[(3-methoxyphenyl)sulfonylmethyl]benzoate
CID 67107512
3-(furan-3-yl)-6-[(2-hydroxyphenyl)sulfonylmethyl]-2-methoxybenzoic acid
CID 52913053
2,2-dimethylpropanoyl 2-(azetidin-3-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate
CID 174655486
6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2-(2-methyliminoethylamino)benzoic acid
CID 123656338
methyl 6-(benzenesulfonylmethyl)-3-(2-formylfuran-3-yl)-2-hydroxybenzoate
CID 86684730
6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2,4-dimethoxybenzoic acid
CID 52913531
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 7-(benzenesulfonylmethyl)-4-methyl-4H-furo[2,3-c]chromene-6-carboxylate
CID 66685680
2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid
CID 67107847
2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid;hydrochloride
CID 67107846
methyl 6-(benzenesulfinylmethyl)-2-[2-(dimethylamino)ethoxy]-3-(furan-3-yl)benzoate
CID 129084137

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;methyl 2-(azetidin-1-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate?
The IUPAC name of tert-butyl formate;methyl 2-(azetidin-1-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate (CID 174655478) is tert-butyl formate;methyl 2-(azetidin-1-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate.
What is the SMILES notation for tert-butyl formate;methyl 2-(azetidin-1-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate?
The canonical SMILES for tert-butyl formate;methyl 2-(azetidin-1-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate is CC(C)(C)OC=O.COC(=O)c1c(CS(=O)(=O)c2ccccc2)ccc(-c2ccoc2)c1ON1CCC1.
What is the InChIKey of tert-butyl formate;methyl 2-(azetidin-1-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate?
The InChIKey is OJMVCCHGOOIPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6S.C5H10O2/c1-27-22(24)20-17(15-30(25,26)18-6-3-2-4-7-18)8-9-19(16-10-13-28-14-16)21(20)29-23-11-5-12-23;1-5(2,3)7-4-6/h2-4,6-10,13-14H,5,11-12,15H2,1H3;4H,1-3H3.
What are the key properties of tert-butyl formate;methyl 2-(azetidin-1-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate?
tert-butyl formate;methyl 2-(azetidin-1-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate has a molecular weight of 529.61 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;methyl 2-(azetidin-1-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate is sourced from PubChem (CID 174655478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).