[3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate

C35H56O5S — CID 19764317

IUPAC[3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCOCC(CCOS(=O)(=O)c1ccc(C)cc1)COCc1ccccc1
InChIInChI=1S/C35H56O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-27-38-30-34(31-39-29-33-20-17-16-18-21-33)26-28-40-41(36,37)35-24-22-32(2)23-25-35/h16-18,20-25,34H,3-15,19,26-31H2,1-2H3
InChIKeyVTRYXCHXLYFROB-UHFFFAOYSA-N
MW588.90 g/mol
LogP9.42
Rot. Bonds26

About [3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate

[3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate (PubChem CID 19764317) has the molecular formula C35H56O5S and a molecular weight of 588.90 g/mol. Its IUPAC name is [3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
PubChem CID19764317
Molecular FormulaC35H56O5S
Molecular Weight588.90 g/mol
Exact Mass588.38
IUPAC Name[3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCOCC(CCOS(=O)(=O)c1ccc(C)cc1)COCc1ccccc1
InChIInChI=1S/C35H56O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-27-38-30-34(31-39-29-33-20-17-16-18-21-33)26-28-40-41(36,37)35-24-22-32(2)23-25-35/h16-18,20-25,34H,3-15,19,26-31H2,1-2H3
InChIKeyVTRYXCHXLYFROB-UHFFFAOYSA-N
XLogP9.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.90
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 54214687
[2-(hydroxymethyl)-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate
CID 10645035
2-[2-benzyl-3-[2-(4-methylphenyl)sulfonyloxyethoxy]propoxy]ethyl 4-methylbenzenesulfonate
CID 15150266
[(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate
CID 22825270
[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 15090137
2-[2-[2-[2-[2-[2-[2-[(4-dodecoxyphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 24748954
(3R)-3-(octadecoxymethyl)-4-phenylmethoxybutanal
CID 163435782
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate
CID 165127866
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
4-phenylmethoxybutyl benzenesulfonate
CID 139894312

Frequently Asked Questions

What is the IUPAC name of [3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate (CID 19764317) is [3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate is CCCCCCCCCCCCCCCCOCC(CCOS(=O)(=O)c1ccc(C)cc1)COCc1ccccc1.
What is the InChIKey of [3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate?
The InChIKey is VTRYXCHXLYFROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-27-38-30-34(31-39-29-33-20-17-16-18-21-33)26-28-40-41(36,37)35-24-22-32(2)23-25-35/h16-18,20-25,34H,3-15,19,26-31H2,1-2H3.
What are the key properties of [3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate?
[3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate has a molecular weight of 588.90 g/mol, XLogP of 9.42, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 19764317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).