5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate

C25H42O3S — CID 10916844

IUPAC5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate
SMILESCCCCCCCCCC[C@H]1C[C@H]1CCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H42O3S/c1-3-4-5-6-7-8-9-11-14-23-21-24(23)15-12-10-13-20-28-29(26,27)25-18-16-22(2)17-19-25/h16-19,23-24H,3-15,20-21H2,1-2H3/t23-,24+/m0/s1
InChIKeyUNMUGJIWBQBCKY-BJKOFHAPSA-N
MW422.68 g/mol
LogP7.43
Rot. Bonds17

About 5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate

5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate (PubChem CID 10916844) has the molecular formula C25H42O3S and a molecular weight of 422.68 g/mol. Its IUPAC name is 5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate
PubChem CID10916844
Molecular FormulaC25H42O3S
Molecular Weight422.68 g/mol
Exact Mass422.29
IUPAC Name5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate
SMILESCCCCCCCCCC[C@H]1C[C@H]1CCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H42O3S/c1-3-4-5-6-7-8-9-11-14-23-21-24(23)15-12-10-13-20-28-29(26,27)25-18-16-22(2)17-19-25/h16-19,23-24H,3-15,20-21H2,1-2H3/t23-,24+/m0/s1
InChIKeyUNMUGJIWBQBCKY-BJKOFHAPSA-N
XLogP7.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.68
LogP ≤ 57.43
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

N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
2-[(1S,2R)-2-ethylcyclopropyl]ethyl 4-methylbenzenesulfonate
CID 23655783
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
14-(butylamino)tetradecyl 4-methylbenzenesulfonate
CID 171058864
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
7-cyclohexylheptyl 4-methylbenzenesulfonate
CID 134943584
11-(1,3-dioxolan-2-yl)undecyl 4-methylbenzenesulfonate
CID 10430997
6-pentoxyheptyl 4-methylbenzenesulfonate
CID 23366377
2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl 4-methylbenzenesulfonate
CID 139947969
hexyl 4-bromobenzenesulfonate
CID 121007166
CID 172858891
CID 172858891

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate?
The IUPAC name of 5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate (CID 10916844) is 5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate.
What is the SMILES notation for 5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate?
The canonical SMILES for 5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate is CCCCCCCCCC[C@H]1C[C@H]1CCCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate?
The InChIKey is UNMUGJIWBQBCKY-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H42O3S/c1-3-4-5-6-7-8-9-11-14-23-21-24(23)15-12-10-13-20-28-29(26,27)25-18-16-22(2)17-19-25/h16-19,23-24H,3-15,20-21H2,1-2H3/t23-,24+/m0/s1.
What are the key properties of 5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate?
5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate has a molecular weight of 422.68 g/mol, XLogP of 7.43, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10916844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).