sodium;chloromethylbenzene;N,N-diethylethanamine;2-hydroxyethanesulfonate;2-phenylmethoxyethanesulfonate

C24H38ClNNaO8S2- — CID 159526268

IUPACsodium;chloromethylbenzene;N,N-diethylethanamine;2-hydroxyethanesulfonate;2-phenylmethoxyethanesulfonate
SMILESCCN(CC)CC.ClCc1ccccc1.O=S(=O)([O-])CCO.O=S(=O)([O-])CCOCc1ccccc1.[Na+]
InChIInChI=1S/C9H12O4S.C7H7Cl.C6H15N.C2H6O4S.Na/c10-14(11,12)7-6-13-8-9-4-2-1-3-5-9;8-6-7-4-2-1-3-5-7;1-4-7(5-2)6-3;3-1-2-7(4,5)6;/h1-5H,6-8H2,(H,10,11,12);1-5H,6H2;4-6H2,1-3H3;3H,1-2H2,(H,4,5,6);/q;;;;+1/p-2
InChIKeyXWPCHPBPAHOVHD-UHFFFAOYSA-L
MW591.14 g/mol
LogP0.05
Rot. Bonds11

About sodium;chloromethylbenzene;N,N-diethylethanamine;2-hydroxyethanesulfonate;2-phenylmethoxyethanesulfonate

sodium;chloromethylbenzene;N,N-diethylethanamine;2-hydroxyethanesulfonate;2-phenylmethoxyethanesulfonate (PubChem CID 159526268) has the molecular formula C24H38ClNNaO8S2- and a molecular weight of 591.14 g/mol. Its IUPAC name is sodium;chloromethylbenzene;N,N-diethylethanamine;2-hydroxyethanesulfonate;2-phenylmethoxyethanesulfonate.

Molecular Properties

Compound Namesodium;chloromethylbenzene;N,N-diethylethanamine;2-hydroxyethanesulfonate;2-phenylmethoxyethanesulfonate
PubChem CID159526268
Molecular FormulaC24H38ClNNaO8S2-
Molecular Weight591.14 g/mol
Exact Mass590.16
IUPAC Namesodium;chloromethylbenzene;N,N-diethylethanamine;2-hydroxyethanesulfonate;2-phenylmethoxyethanesulfonate
SMILESCCN(CC)CC.ClCc1ccccc1.O=S(=O)([O-])CCO.O=S(=O)([O-])CCOCc1ccccc1.[Na+]
InChIInChI=1S/C9H12O4S.C7H7Cl.C6H15N.C2H6O4S.Na/c10-14(11,12)7-6-13-8-9-4-2-1-3-5-9;8-6-7-4-2-1-3-5-7;1-4-7(5-2)6-3;3-1-2-7(4,5)6;/h1-5H,6-8H2,(H,10,11,12);1-5H,6H2;4-6H2,1-3H3;3H,1-2H2,(H,4,5,6);/q;;;;+1/p-2
InChIKeyXWPCHPBPAHOVHD-UHFFFAOYSA-L
XLogP0.05
TPSA147.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.14
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

chloromethylbenzene;2-hydroxyethanesulfonamide;methane;2-phenylmethoxyethanesulfonate
CID 161347735
sodium 4-phenylmethoxybutane-1-sulfonate
CID 87669395
4-phenylmethoxybutane-1-sulfonate
CID 59763065
disodium;phenylmethoxymethylbenzene;sulfate
CID 70513406
2-[2-phenylmethoxyethyl(propan-2-yl)amino]ethanol
CID 130537128
1-phenylmethoxyhexane-3,4-dione
CID 561127
trisodium;azane;2-hydroxyethanesulfonamide;2-hydroxyethanesulfonate;methane;2-methylsulfonylethanol;bis(2-methylsulfonylethoxymethylbenzene);1,4,3-oxathiazinane 4,4-dioxide;phenylmethanol;2-phenylmethoxyethanesulfonamide;2-phenylmethoxyethanesulfonate;2-phenylmethoxyethanesulfonyl chloride;propoxymethylbenzene;thionyl dichloride;hydroxide
CID 158764743
N'-benzyl-N,N-diethyl-N'-(2-phenylmethoxyethyl)ethane-1,2-diamine
CID 134112447
4-methylbenzenesulfonic acid;2-(2-phenylmethoxyethoxy)ethanol
CID 86136582
ethyl 4-methylbenzenesulfonate;2-[2-(2-phenylmethoxyethoxy)ethoxy]ethanol
CID 146318742
2-ethenylsulfonylethoxymethylbenzene
CID 5141696
ethane;phenylmethoxymethylbenzene
CID 90943549

Frequently Asked Questions

What is the IUPAC name of sodium;chloromethylbenzene;N,N-diethylethanamine;2-hydroxyethanesulfonate;2-phenylmethoxyethanesulfonate?
The IUPAC name of sodium;chloromethylbenzene;N,N-diethylethanamine;2-hydroxyethanesulfonate;2-phenylmethoxyethanesulfonate (CID 159526268) is sodium;chloromethylbenzene;N,N-diethylethanamine;2-hydroxyethanesulfonate;2-phenylmethoxyethanesulfonate.
What is the SMILES notation for sodium;chloromethylbenzene;N,N-diethylethanamine;2-hydroxyethanesulfonate;2-phenylmethoxyethanesulfonate?
The canonical SMILES for sodium;chloromethylbenzene;N,N-diethylethanamine;2-hydroxyethanesulfonate;2-phenylmethoxyethanesulfonate is CCN(CC)CC.ClCc1ccccc1.O=S(=O)([O-])CCO.O=S(=O)([O-])CCOCc1ccccc1.[Na+].
What is the InChIKey of sodium;chloromethylbenzene;N,N-diethylethanamine;2-hydroxyethanesulfonate;2-phenylmethoxyethanesulfonate?
The InChIKey is XWPCHPBPAHOVHD-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H12O4S.C7H7Cl.C6H15N.C2H6O4S.Na/c10-14(11,12)7-6-13-8-9-4-2-1-3-5-9;8-6-7-4-2-1-3-5-7;1-4-7(5-2)6-3;3-1-2-7(4,5)6;/h1-5H,6-8H2,(H,10,11,12);1-5H,6H2;4-6H2,1-3H3;3H,1-2H2,(H,4,5,6);/q;;;;+1/p-2.
What are the key properties of sodium;chloromethylbenzene;N,N-diethylethanamine;2-hydroxyethanesulfonate;2-phenylmethoxyethanesulfonate?
sodium;chloromethylbenzene;N,N-diethylethanamine;2-hydroxyethanesulfonate;2-phenylmethoxyethanesulfonate has a molecular weight of 591.14 g/mol, XLogP of 0.05, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;chloromethylbenzene;N,N-diethylethanamine;2-hydroxyethanesulfonate;2-phenylmethoxyethanesulfonate is sourced from PubChem (CID 159526268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).