(3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate

C35H56O5S — CID 54214687

IUPAC(3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCOCC(COS(=O)(=O)c1ccc(C)cc1)OCc1ccccc1
InChIInChI=1S/C35H56O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-38-30-34(39-29-33-22-19-18-20-23-33)31-40-41(36,37)35-26-24-32(2)25-27-35/h18-20,22-27,34H,3-17,21,28-31H2,1-2H3
InChIKeyPYILJNCNSPWWHC-UHFFFAOYSA-N
MW588.90 g/mol
LogP9.56
Rot. Bonds26

About (3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate

(3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate (PubChem CID 54214687) has the molecular formula C35H56O5S and a molecular weight of 588.90 g/mol. Its IUPAC name is (3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate
PubChem CID54214687
Molecular FormulaC35H56O5S
Molecular Weight588.90 g/mol
Exact Mass588.38
IUPAC Name(3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCOCC(COS(=O)(=O)c1ccc(C)cc1)OCc1ccccc1
InChIInChI=1S/C35H56O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-38-30-34(39-29-33-22-19-18-20-23-33)31-40-41(36,37)35-26-24-32(2)25-27-35/h18-20,22-27,34H,3-17,21,28-31H2,1-2H3
InChIKeyPYILJNCNSPWWHC-UHFFFAOYSA-N
XLogP9.56
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 ≤ 59.56
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-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 19764317
[(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate
CID 22825270
[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 15090137
[(2S)-3-(oxan-2-yloxy)-2-phenylmethoxypropyl] 4-methylbenzenesulfonate
CID 10251580
2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate
CID 165127866
[2-(hydroxymethyl)-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate
CID 10645035
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
(2-decoxy-3-phenylmethoxypropyl) methanesulfonate
CID 118469001
[1-(2-phenylmethoxyhexadecoxy)-3-trityloxypropan-2-yl] 4-methylbenzenesulfonate
CID 23238761
1-[4-(3-hexadecoxy-2-phenylmethoxypropoxy)butyl]azepane
CID 70484915
2-hexadecoxybut-3-enyl 4-methylbenzenesulfonate
CID 54123673
[(2R)-3-[(2R)-1-chloro-3-phenylmethoxypropan-2-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 87551567

Frequently Asked Questions

What is the IUPAC name of (3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate?
The IUPAC name of (3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate (CID 54214687) is (3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate is CCCCCCCCCCCCCCCCCCOCC(COS(=O)(=O)c1ccc(C)cc1)OCc1ccccc1.
What is the InChIKey of (3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate?
The InChIKey is PYILJNCNSPWWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-38-30-34(39-29-33-22-19-18-20-23-33)31-40-41(36,37)35-26-24-32(2)25-27-35/h18-20,22-27,34H,3-17,21,28-31H2,1-2H3.
What are the key properties of (3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate?
(3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate has a molecular weight of 588.90 g/mol, XLogP of 9.56, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 54214687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).