[(2S,3S)-3-cyclohexyloxiran-2-yl]methyl 4-methylbenzenesulfonate

C16H22O4S — CID 10614912

IUPAC[(2S,3S)-3-cyclohexyloxiran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2O[C@H]2C2CCCCC2)cc1
InChIInChI=1S/C16H22O4S/c1-12-7-9-14(10-8-12)21(17,18)19-11-15-16(20-15)13-5-3-2-4-6-13/h7-10,13,15-16H,2-6,11H2,1H3/t15-,16-/m0/s1
InChIKeyDEEMSTSYESBDQH-HOTGVXAUSA-N
MW310.41 g/mol
LogP3.05
Rot. Bonds5

About [(2S,3S)-3-cyclohexyloxiran-2-yl]methyl 4-methylbenzenesulfonate

[(2S,3S)-3-cyclohexyloxiran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 10614912) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is [(2S,3S)-3-cyclohexyloxiran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S)-3-cyclohexyloxiran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID10614912
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name[(2S,3S)-3-cyclohexyloxiran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2O[C@H]2C2CCCCC2)cc1
InChIInChI=1S/C16H22O4S/c1-12-7-9-14(10-8-12)21(17,18)19-11-15-16(20-15)13-5-3-2-4-6-13/h7-10,13,15-16H,2-6,11H2,1H3/t15-,16-/m0/s1
InChIKeyDEEMSTSYESBDQH-HOTGVXAUSA-N
XLogP3.05
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Triethylene glycol di-p-tosylate
CID 316652
Cyclohexyl p-toluenesulfonate
CID 13722
Oxiranemethanol, 4-methylbenzenesulfonate, (S)-
CID 153296
Glycidyl tosylate, (R)-
CID 154187
1-Hexadecanol, 1-(4-methylbenzenesulfonate)
CID 80171
Benzenesulfonic acid, 4-methyl-, dodecyl ester
CID 82417
Glycidyl tosylate
CID 160868
Octadecyl p-Toluenesulfonate
CID 229551
Diethylene glycol ditosylate
CID 316659
Tetraethylene glycol ditosylate
CID 3706987
2-Butoxyethyl tosylate
CID 81178
(S)-(1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate
CID 57722840

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-cyclohexyloxiran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S)-3-cyclohexyloxiran-2-yl]methyl 4-methylbenzenesulfonate (CID 10614912) is [(2S,3S)-3-cyclohexyloxiran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S)-3-cyclohexyloxiran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S)-3-cyclohexyloxiran-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H]2C2CCCCC2)cc1.
What is the InChIKey of [(2S,3S)-3-cyclohexyloxiran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is DEEMSTSYESBDQH-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H22O4S/c1-12-7-9-14(10-8-12)21(17,18)19-11-15-16(20-15)13-5-3-2-4-6-13/h7-10,13,15-16H,2-6,11H2,1H3/t15-,16-/m0/s1.
What are the key properties of [(2S,3S)-3-cyclohexyloxiran-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,3S)-3-cyclohexyloxiran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 310.41 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-cyclohexyloxiran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10614912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).