2-[2-[2-[2-[2-[2-[2-[(4-dodecoxyphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

C40H66O11S — CID 24748954

IUPAC2-[2-[2-[2-[2-[2-[2-[(4-dodecoxyphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCOc1ccc(COCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C40H66O11S/c1-3-4-5-6-7-8-9-10-11-12-21-50-39-17-15-38(16-18-39)36-49-33-32-47-29-28-45-25-24-43-22-23-44-26-27-46-30-31-48-34-35-51-52(41,42)40-19-13-37(2)14-20-40/h13-20H,3-12,21-36H2,1-2H3
InChIKeyQHNUJDNFEAXGEL-UHFFFAOYSA-N
MW755.02 g/mol
LogP7.32
Rot. Bonds37

About 2-[2-[2-[2-[2-[2-[2-[(4-dodecoxyphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-[2-[2-[2-[2-[2-[(4-dodecoxyphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 24748954) has the molecular formula C40H66O11S and a molecular weight of 755.02 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[2-[(4-dodecoxyphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[2-[2-[(4-dodecoxyphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID24748954
Molecular FormulaC40H66O11S
Molecular Weight755.02 g/mol
Exact Mass754.43
IUPAC Name2-[2-[2-[2-[2-[2-[2-[(4-dodecoxyphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCOc1ccc(COCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C40H66O11S/c1-3-4-5-6-7-8-9-10-11-12-21-50-39-17-15-38(16-18-39)36-49-33-32-47-29-28-45-25-24-43-22-23-44-26-27-46-30-31-48-34-35-51-52(41,42)40-19-13-37(2)14-20-40/h13-20H,3-12,21-36H2,1-2H3
InChIKeyQHNUJDNFEAXGEL-UHFFFAOYSA-N
XLogP7.32
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds37
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.02
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[3,5-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 10328359
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
1-methyl-4-(octoxymethyl)benzene
CID 86156710
5-(4-phenylmethoxyphenyl)pentyl 4-methylbenzenesulfonate
CID 15328769
2-[2-[2-[2-[2-[2-[2-[(4-hexadecoxyphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 24748856
1-dodecoxy-4-[2-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]benzene
CID 24749146
1-hexoxy-4-(2-methoxyethoxymethyl)benzene
CID 90322136
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
4-nitrophenol;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-[2-(2-propoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
CID 158548706
[3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 19764317
2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate
CID 139768763

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[2-[(4-dodecoxyphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-[2-[2-[2-[2-[2-[(4-dodecoxyphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (CID 24748954) is 2-[2-[2-[2-[2-[2-[2-[(4-dodecoxyphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-[2-[2-[2-[2-[2-[(4-dodecoxyphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-[2-[2-[2-[2-[2-[(4-dodecoxyphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is CCCCCCCCCCCCOc1ccc(COCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[2-[2-[2-[2-[2-[2-[(4-dodecoxyphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is QHNUJDNFEAXGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H66O11S/c1-3-4-5-6-7-8-9-10-11-12-21-50-39-17-15-38(16-18-39)36-49-33-32-47-29-28-45-25-24-43-22-23-44-26-27-46-30-31-48-34-35-51-52(41,42)40-19-13-37(2)14-20-40/h13-20H,3-12,21-36H2,1-2H3.
What are the key properties of 2-[2-[2-[2-[2-[2-[2-[(4-dodecoxyphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
2-[2-[2-[2-[2-[2-[2-[(4-dodecoxyphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 755.02 g/mol, XLogP of 7.32, 37 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[2-[2-[(4-dodecoxyphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 24748954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).