[(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate

C31H48O7S2 — CID 22825270

IUPAC[(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCOC[C@@H](COS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H48O7S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-24-36-25-29(38-40(34,35)31-22-18-28(3)19-23-31)26-37-39(32,33)30-20-16-27(2)17-21-30/h16-23,29H,4-15,24-26H2,1-3H3/t29-/m0/s1
InChIKeyJUHRBRAHYMDGDP-LJAQVGFWSA-N
MW596.85 g/mol
LogP7.50
Rot. Bonds22

About [(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate

[(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate (PubChem CID 22825270) has the molecular formula C31H48O7S2 and a molecular weight of 596.85 g/mol. Its IUPAC name is [(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate
PubChem CID22825270
Molecular FormulaC31H48O7S2
Molecular Weight596.85 g/mol
Exact Mass596.28
IUPAC Name[(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCOC[C@@H](COS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H48O7S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-24-36-25-29(38-40(34,35)31-22-18-28(3)19-23-31)26-37-39(32,33)30-20-16-27(2)17-21-30/h16-23,29H,4-15,24-26H2,1-3H3/t29-/m0/s1
InChIKeyJUHRBRAHYMDGDP-LJAQVGFWSA-N
XLogP7.50
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.85
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
decan-4-yl 4-methylbenzenesulfonate
CID 73009260
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
2-hexadecoxybut-3-enyl 4-methylbenzenesulfonate
CID 54123673
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
6-pentoxyheptyl 4-methylbenzenesulfonate
CID 23366377
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
[3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 19764317

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate (CID 22825270) is [(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate is CCCCCCCCCCCCCCOC[C@@H](COS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate?
The InChIKey is JUHRBRAHYMDGDP-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H48O7S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-24-36-25-29(38-40(34,35)31-22-18-28(3)19-23-31)26-37-39(32,33)30-20-16-27(2)17-21-30/h16-23,29H,4-15,24-26H2,1-3H3/t29-/m0/s1.
What are the key properties of [(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate?
[(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate has a molecular weight of 596.85 g/mol, XLogP of 7.50, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 22825270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).