2-[(1S,2R)-2-ethylcyclopropyl]ethyl 4-methylbenzenesulfonate

C14H20O3S — CID 23655783

IUPAC2-[(1S,2R)-2-ethylcyclopropyl]ethyl 4-methylbenzenesulfonate
SMILESCC[C@@H]1C[C@H]1CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O3S/c1-3-12-10-13(12)8-9-17-18(15,16)14-6-4-11(2)5-7-14/h4-7,12-13H,3,8-10H2,1-2H3/t12-,13-/m1/s1
InChIKeyDFFZDOXRNVOFMD-CHWSQXEVSA-N
MW268.38 g/mol
LogP3.14
Rot. Bonds6

About 2-[(1S,2R)-2-ethylcyclopropyl]ethyl 4-methylbenzenesulfonate

2-[(1S,2R)-2-ethylcyclopropyl]ethyl 4-methylbenzenesulfonate (PubChem CID 23655783) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-[(1S,2R)-2-ethylcyclopropyl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(1S,2R)-2-ethylcyclopropyl]ethyl 4-methylbenzenesulfonate
PubChem CID23655783
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name2-[(1S,2R)-2-ethylcyclopropyl]ethyl 4-methylbenzenesulfonate
SMILESCC[C@@H]1C[C@H]1CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O3S/c1-3-12-10-13(12)8-9-17-18(15,16)14-6-4-11(2)5-7-14/h4-7,12-13H,3,8-10H2,1-2H3/t12-,13-/m1/s1
InChIKeyDFFZDOXRNVOFMD-CHWSQXEVSA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1S,6S)-6-[2-(4-methylphenyl)sulfonyloxyethyl]cyclohex-3-en-1-yl]ethyl 4-methylbenzenesulfonate
CID 10972848
5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate
CID 10916844
2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate
CID 11770614
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
methyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]cyclobutane-1-carboxylate
CID 135394310
2-[(2R)-oxetan-2-yl]ethyl 4-methylbenzenesulfonate
CID 86732633
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
2-[(3S,4R)-3-fluorooxan-4-yl]ethyl 4-methylbenzenesulfonate
CID 86707287
1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate
CID 161058369
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate
CID 15312722

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-ethylcyclopropyl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(1S,2R)-2-ethylcyclopropyl]ethyl 4-methylbenzenesulfonate (CID 23655783) is 2-[(1S,2R)-2-ethylcyclopropyl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(1S,2R)-2-ethylcyclopropyl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(1S,2R)-2-ethylcyclopropyl]ethyl 4-methylbenzenesulfonate is CC[C@@H]1C[C@H]1CCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(1S,2R)-2-ethylcyclopropyl]ethyl 4-methylbenzenesulfonate?
The InChIKey is DFFZDOXRNVOFMD-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H20O3S/c1-3-12-10-13(12)8-9-17-18(15,16)14-6-4-11(2)5-7-14/h4-7,12-13H,3,8-10H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of 2-[(1S,2R)-2-ethylcyclopropyl]ethyl 4-methylbenzenesulfonate?
2-[(1S,2R)-2-ethylcyclopropyl]ethyl 4-methylbenzenesulfonate has a molecular weight of 268.38 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-ethylcyclopropyl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 23655783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).