disodium;benzaldehyde;3-formylbenzenesulfonate;methane;3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate;methyl (E)-3-(3-chlorosulfonylphenyl)prop-2-enoate;sulfuric acid;sulfur trioxide;thionyl dichloride

C36H39Cl3Na2O22S6 — CID 162090960

IUPACdisodium;benzaldehyde;3-formylbenzenesulfonate;methane;3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate;methyl (E)-3-(3-chlorosulfonylphenyl)prop-2-enoate;sulfuric acid;sulfur trioxide;thionyl dichloride
SMILESC.C.COC(=O)/C=C/c1cccc(S(=O)(=O)Cl)c1.COC(=O)/C=C/c1cccc(S(=O)(=O)[O-])c1.O=Cc1cccc(S(=O)(=O)[O-])c1.O=Cc1ccccc1.O=S(=O)(O)O.O=S(=O)=O.O=S(Cl)Cl.[Na+].[Na+]
InChIInChI=1S/C10H9ClO4S.C10H10O5S.C7H6O4S.C7H6O.2CH4.Cl2OS.2Na.H2O4S.O3S/c1-15-10(12)6-5-8-3-2-4-9(7-8)16(11,13)14;1-15-10(11)6-5-8-3-2-4-9(7-8)16(12,13)14;8-5-6-2-1-3-7(4-6)12(9,10)11;8-6-7-4-2-1-3-5-7;;;1-4(2)3;;;1-5(2,3)4;1-4(2)3/h2-7H,1H3;2-7H,1H3,(H,12,13,14);1-5H,(H,9,10,11);1-6H;2*1H4;;;;(H2,1,2,3,4);/q;;;;;;;2*+1;;/p-2/b2*6-5+;;;;;;;;;
InChIKeyJPQBXCBUMYJRNY-GKQGUPLMSA-L
MW1168.43 g/mol
LogP-0.85
Rot. Bonds9

About disodium;benzaldehyde;3-formylbenzenesulfonate;methane;3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate;methyl (E)-3-(3-chlorosulfonylphenyl)prop-2-enoate;sulfuric acid;sulfur trioxide;thionyl dichloride

disodium;benzaldehyde;3-formylbenzenesulfonate;methane;3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate;methyl (E)-3-(3-chlorosulfonylphenyl)prop-2-enoate;sulfuric acid;sulfur trioxide;thionyl dichloride (PubChem CID 162090960) has the molecular formula C36H39Cl3Na2O22S6 and a molecular weight of 1168.43 g/mol. Its IUPAC name is disodium;benzaldehyde;3-formylbenzenesulfonate;methane;3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate;methyl (E)-3-(3-chlorosulfonylphenyl)prop-2-enoate;sulfuric acid;sulfur trioxide;thionyl dichloride.

Molecular Properties

Compound Namedisodium;benzaldehyde;3-formylbenzenesulfonate;methane;3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate;methyl (E)-3-(3-chlorosulfonylphenyl)prop-2-enoate;sulfuric acid;sulfur trioxide;thionyl dichloride
PubChem CID162090960
Molecular FormulaC36H39Cl3Na2O22S6
Molecular Weight1168.43 g/mol
Exact Mass1165.91
IUPAC Namedisodium;benzaldehyde;3-formylbenzenesulfonate;methane;3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate;methyl (E)-3-(3-chlorosulfonylphenyl)prop-2-enoate;sulfuric acid;sulfur trioxide;thionyl dichloride
SMILESC.C.COC(=O)/C=C/c1cccc(S(=O)(=O)Cl)c1.COC(=O)/C=C/c1cccc(S(=O)(=O)[O-])c1.O=Cc1cccc(S(=O)(=O)[O-])c1.O=Cc1ccccc1.O=S(=O)(O)O.O=S(=O)=O.O=S(Cl)Cl.[Na+].[Na+]
InChIInChI=1S/C10H9ClO4S.C10H10O5S.C7H6O4S.C7H6O.2CH4.Cl2OS.2Na.H2O4S.O3S/c1-15-10(12)6-5-8-3-2-4-9(7-8)16(11,13)14;1-15-10(11)6-5-8-3-2-4-9(7-8)16(12,13)14;8-5-6-2-1-3-7(4-6)12(9,10)11;8-6-7-4-2-1-3-5-7;;;1-4(2)3;;;1-5(2,3)4;1-4(2)3/h2-7H,1H3;2-7H,1H3,(H,12,13,14);1-5H,(H,9,10,11);1-6H;2*1H4;;;;(H2,1,2,3,4);/q;;;;;;;2*+1;;/p-2/b2*6-5+;;;;;;;;;
InChIKeyJPQBXCBUMYJRNY-GKQGUPLMSA-L
XLogP-0.85
TPSA378.16 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001168.43
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze disodium;benzaldehyde;3-formylbenzenesulfonate;methane;3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate;methyl (E)-3-(3-chlorosulfonylphenyl)prop-2-enoate;sulfuric acid;sulfur trioxide;thionyl dichloride with MolForge

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Related Compounds

3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate
CID 59145590
3-formylbenzenesulfonyl chloride
CID 22007178
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
methyl 3-(3-sulfanylphenyl)prop-2-enoate
CID 169478627
methyl 3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 67019511
methyl (E)-3-(3-phenoxyphenyl)prop-2-enoate
CID 10422431
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl (E)-3-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 20780474
methyl (E)-3-[3-(1,2-diphenylethylsulfamoyl)phenyl]prop-2-enoate
CID 67019546
methyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate
CID 139611465
methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoate
CID 67010293
methyl 3-[3-[[(E)-2-phenylethenyl]sulfonylamino]phenyl]prop-2-enoate
CID 67019599

Frequently Asked Questions

What is the IUPAC name of disodium;benzaldehyde;3-formylbenzenesulfonate;methane;3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate;methyl (E)-3-(3-chlorosulfonylphenyl)prop-2-enoate;sulfuric acid;sulfur trioxide;thionyl dichloride?
The IUPAC name of disodium;benzaldehyde;3-formylbenzenesulfonate;methane;3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate;methyl (E)-3-(3-chlorosulfonylphenyl)prop-2-enoate;sulfuric acid;sulfur trioxide;thionyl dichloride (CID 162090960) is disodium;benzaldehyde;3-formylbenzenesulfonate;methane;3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate;methyl (E)-3-(3-chlorosulfonylphenyl)prop-2-enoate;sulfuric acid;sulfur trioxide;thionyl dichloride.
What is the SMILES notation for disodium;benzaldehyde;3-formylbenzenesulfonate;methane;3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate;methyl (E)-3-(3-chlorosulfonylphenyl)prop-2-enoate;sulfuric acid;sulfur trioxide;thionyl dichloride?
The canonical SMILES for disodium;benzaldehyde;3-formylbenzenesulfonate;methane;3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate;methyl (E)-3-(3-chlorosulfonylphenyl)prop-2-enoate;sulfuric acid;sulfur trioxide;thionyl dichloride is C.C.COC(=O)/C=C/c1cccc(S(=O)(=O)Cl)c1.COC(=O)/C=C/c1cccc(S(=O)(=O)[O-])c1.O=Cc1cccc(S(=O)(=O)[O-])c1.O=Cc1ccccc1.O=S(=O)(O)O.O=S(=O)=O.O=S(Cl)Cl.[Na+].[Na+].
What is the InChIKey of disodium;benzaldehyde;3-formylbenzenesulfonate;methane;3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate;methyl (E)-3-(3-chlorosulfonylphenyl)prop-2-enoate;sulfuric acid;sulfur trioxide;thionyl dichloride?
The InChIKey is JPQBXCBUMYJRNY-GKQGUPLMSA-L. The full InChI is InChI=1S/C10H9ClO4S.C10H10O5S.C7H6O4S.C7H6O.2CH4.Cl2OS.2Na.H2O4S.O3S/c1-15-10(12)6-5-8-3-2-4-9(7-8)16(11,13)14;1-15-10(11)6-5-8-3-2-4-9(7-8)16(12,13)14;8-5-6-2-1-3-7(4-6)12(9,10)11;8-6-7-4-2-1-3-5-7;;;1-4(2)3;;;1-5(2,3)4;1-4(2)3/h2-7H,1H3;2-7H,1H3,(H,12,13,14);1-5H,(H,9,10,11);1-6H;2*1H4;;;;(H2,1,2,3,4);/q;;;;;;;2*+1;;/p-2/b2*6-5+;;;;;;;;;.
What are the key properties of disodium;benzaldehyde;3-formylbenzenesulfonate;methane;3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate;methyl (E)-3-(3-chlorosulfonylphenyl)prop-2-enoate;sulfuric acid;sulfur trioxide;thionyl dichloride?
disodium;benzaldehyde;3-formylbenzenesulfonate;methane;3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate;methyl (E)-3-(3-chlorosulfonylphenyl)prop-2-enoate;sulfuric acid;sulfur trioxide;thionyl dichloride has a molecular weight of 1168.43 g/mol, XLogP of -0.85, 9 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;benzaldehyde;3-formylbenzenesulfonate;methane;3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate;methyl (E)-3-(3-chlorosulfonylphenyl)prop-2-enoate;sulfuric acid;sulfur trioxide;thionyl dichloride is sourced from PubChem (CID 162090960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).