benzenesulfonate;6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine];ethane;hydron;phenyl propanoate;sulfur dioxide

C37H39Cl2FN2O9S2 — CID 161473011

IUPACbenzenesulfonate;6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine];ethane;hydron;phenyl propanoate;sulfur dioxide
SMILESCC.CCC(=O)Oc1ccccc1.C[C@@]1(c2cc(Cl)c(F)c(Cl)c2)CC(c2ccc3c(c2)COC32CNC2)=NO1.O=S(=O)([O-])c1ccccc1.O=S=O.[H+]
InChIInChI=1S/C20H17Cl2FN2O2.C9H10O2.C6H6O3S.C2H6.O2S/c1-19(13-5-15(21)18(23)16(22)6-13)7-17(25-27-19)11-2-3-14-12(4-11)8-26-20(14)9-24-10-20;1-2-9(10)11-8-6-4-3-5-7-8;7-10(8,9)6-4-2-1-3-5-6;1-2;1-3-2/h2-6,24H,7-10H2,1H3;3-7H,2H2,1H3;1-5H,(H,7,8,9);1-2H3;/t19-;;;;/m0..../s1
InChIKeyWDIKQEHXMLSKEK-QMKYUQMLSA-N
MW809.76 g/mol
LogP7.56
Rot. Bonds5

About benzenesulfonate;6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine];ethane;hydron;phenyl propanoate;sulfur dioxide

benzenesulfonate;6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine];ethane;hydron;phenyl propanoate;sulfur dioxide (PubChem CID 161473011) has the molecular formula C37H39Cl2FN2O9S2 and a molecular weight of 809.76 g/mol. Its IUPAC name is benzenesulfonate;6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine];ethane;hydron;phenyl propanoate;sulfur dioxide.

Molecular Properties

Compound Namebenzenesulfonate;6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine];ethane;hydron;phenyl propanoate;sulfur dioxide
PubChem CID161473011
Molecular FormulaC37H39Cl2FN2O9S2
Molecular Weight809.76 g/mol
Exact Mass808.15
IUPAC Namebenzenesulfonate;6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine];ethane;hydron;phenyl propanoate;sulfur dioxide
SMILESCC.CCC(=O)Oc1ccccc1.C[C@@]1(c2cc(Cl)c(F)c(Cl)c2)CC(c2ccc3c(c2)COC32CNC2)=NO1.O=S(=O)([O-])c1ccccc1.O=S=O.[H+]
InChIInChI=1S/C20H17Cl2FN2O2.C9H10O2.C6H6O3S.C2H6.O2S/c1-19(13-5-15(21)18(23)16(22)6-13)7-17(25-27-19)11-2-3-14-12(4-11)8-26-20(14)9-24-10-20;1-2-9(10)11-8-6-4-3-5-7-8;7-10(8,9)6-4-2-1-3-5-6;1-2;1-3-2/h2-6,24H,7-10H2,1H3;3-7H,2H2,1H3;1-5H,(H,7,8,9);1-2H3;/t19-;;;;/m0..../s1
InChIKeyWDIKQEHXMLSKEK-QMKYUQMLSA-N
XLogP7.56
TPSA160.49 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.76
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine];ethane;hydron;phenyl propanoate;sulfur dioxide?
The IUPAC name of benzenesulfonate;6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine];ethane;hydron;phenyl propanoate;sulfur dioxide (CID 161473011) is benzenesulfonate;6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine];ethane;hydron;phenyl propanoate;sulfur dioxide.
What is the SMILES notation for benzenesulfonate;6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine];ethane;hydron;phenyl propanoate;sulfur dioxide?
The canonical SMILES for benzenesulfonate;6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine];ethane;hydron;phenyl propanoate;sulfur dioxide is CC.CCC(=O)Oc1ccccc1.C[C@@]1(c2cc(Cl)c(F)c(Cl)c2)CC(c2ccc3c(c2)COC32CNC2)=NO1.O=S(=O)([O-])c1ccccc1.O=S=O.[H+].
What is the InChIKey of benzenesulfonate;6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine];ethane;hydron;phenyl propanoate;sulfur dioxide?
The InChIKey is WDIKQEHXMLSKEK-QMKYUQMLSA-N. The full InChI is InChI=1S/C20H17Cl2FN2O2.C9H10O2.C6H6O3S.C2H6.O2S/c1-19(13-5-15(21)18(23)16(22)6-13)7-17(25-27-19)11-2-3-14-12(4-11)8-26-20(14)9-24-10-20;1-2-9(10)11-8-6-4-3-5-7-8;7-10(8,9)6-4-2-1-3-5-6;1-2;1-3-2/h2-6,24H,7-10H2,1H3;3-7H,2H2,1H3;1-5H,(H,7,8,9);1-2H3;/t19-;;;;/m0..../s1.
What are the key properties of benzenesulfonate;6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine];ethane;hydron;phenyl propanoate;sulfur dioxide?
benzenesulfonate;6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine];ethane;hydron;phenyl propanoate;sulfur dioxide has a molecular weight of 809.76 g/mol, XLogP of 7.56, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine];ethane;hydron;phenyl propanoate;sulfur dioxide is sourced from PubChem (CID 161473011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).