[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate

C26H46O3S — CID 10741687

IUPAC[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCC[C@H](C)CCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H46O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-24(2)18-16-23-29-30(27,28)26-21-19-25(3)20-22-26/h19-22,24H,4-18,23H2,1-3H3/t24-/m0/s1
InChIKeyGCUQORVOVBYTSA-DEOSSOPVSA-N
MW438.72 g/mol
LogP8.21
Rot. Bonds19

About [(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate

[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate (PubChem CID 10741687) has the molecular formula C26H46O3S and a molecular weight of 438.72 g/mol. Its IUPAC name is [(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
PubChem CID10741687
Molecular FormulaC26H46O3S
Molecular Weight438.72 g/mol
Exact Mass438.32
IUPAC Name[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCC[C@H](C)CCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H46O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-24(2)18-16-23-29-30(27,28)26-21-19-25(3)20-22-26/h19-22,24H,4-18,23H2,1-3H3/t24-/m0/s1
InChIKeyGCUQORVOVBYTSA-DEOSSOPVSA-N
XLogP8.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.72
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate
CID 134888943
6-pentoxyheptyl 4-methylbenzenesulfonate
CID 23366377
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
3-methylhexyl 4-methylbenzenesulfonate
CID 126653176
3-methylnonadecyl benzenesulfonate
CID 54191758
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
4-aminopentyl 4-methylbenzenesulfonate
CID 139903943
3-(trifluoromethyl)nonyl 4-methylbenzenesulfonate
CID 19102388
[(3R)-5-chloro-3-methylpentyl] 4-methylbenzenesulfonate
CID 13192438
5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate
CID 10916844
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate?
The IUPAC name of [(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate (CID 10741687) is [(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate is CCCCCCCCCCCCCC[C@H](C)CCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate?
The InChIKey is GCUQORVOVBYTSA-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H46O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-24(2)18-16-23-29-30(27,28)26-21-19-25(3)20-22-26/h19-22,24H,4-18,23H2,1-3H3/t24-/m0/s1.
What are the key properties of [(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate?
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate has a molecular weight of 438.72 g/mol, XLogP of 8.21, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10741687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).