[(2S)-2-hydroxy-2-[(1S)-4-methylcyclohex-3-en-1-yl]propyl] 4-methylbenzenesulfonate

C17H24O4S — CID 15379226

IUPAC[(2S)-2-hydroxy-2-[(1S)-4-methylcyclohex-3-en-1-yl]propyl] 4-methylbenzenesulfonate
SMILESCC1=CC[C@@H]([C@](C)(O)COS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C17H24O4S/c1-13-4-8-15(9-5-13)17(3,18)12-21-22(19,20)16-10-6-14(2)7-11-16/h4,6-7,10-11,15,18H,5,8-9,12H2,1-3H3/t15-,17-/m1/s1
InChIKeyXRRGNZZLGWDIDS-NVXWUHKLSA-N
MW324.44 g/mol
LogP3.20
Rot. Bonds5

About [(2S)-2-hydroxy-2-[(1S)-4-methylcyclohex-3-en-1-yl]propyl] 4-methylbenzenesulfonate

[(2S)-2-hydroxy-2-[(1S)-4-methylcyclohex-3-en-1-yl]propyl] 4-methylbenzenesulfonate (PubChem CID 15379226) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-[(1S)-4-methylcyclohex-3-en-1-yl]propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-2-[(1S)-4-methylcyclohex-3-en-1-yl]propyl] 4-methylbenzenesulfonate
PubChem CID15379226
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name[(2S)-2-hydroxy-2-[(1S)-4-methylcyclohex-3-en-1-yl]propyl] 4-methylbenzenesulfonate
SMILESCC1=CC[C@@H]([C@](C)(O)COS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C17H24O4S/c1-13-4-8-15(9-5-13)17(3,18)12-21-22(19,20)16-10-6-14(2)7-11-16/h4,6-7,10-11,15,18H,5,8-9,12H2,1-3H3/t15-,17-/m1/s1
InChIKeyXRRGNZZLGWDIDS-NVXWUHKLSA-N
XLogP3.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-2-hydroxy-2-[(1S)-4-methylcyclohex-3-en-1-yl]propyl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

sn-Glyceryl 1-p-toluenesulfonate
CID 11413915
2-Methyl-4-[(4-methylbenzenesulfonyl)oxy]butan-2-ol
CID 14001295
Benzenepropanol, gamma-phenyl-, 1-(4-methylbenzenesulfonate)
CID 22225869
(1R,2R)-2-hydroxycyclohexyl 4-methylbenzenesulfonate
CID 10934531
Hexane-1,6-diyl bis(4-methylbenzenesulfonate)
CID 224704
Heptyl p-toluenesulfonate
CID 599295
1,6-Bis-O-(4-methylbenzene-1-sulfonyl)hexitol
CID 34205
2-Methyl-1-((4-methylbenzenesulfonyl)oxy)propan-2-ol
CID 23255223
(3-Hydroxycyclobutyl)methyl 4-methylbenzene-1-sulfonate
CID 89963196
3-(2-Hydroxypropan-2-yl)cyclobutyl 4-methylbenzene-1-sulfonate
CID 129247437
[(2R,3R,5S,6R)-2-hydroxy-3,5,6-trimethyloxan-2-yl]methyl 4-methylbenzenesulfonate
CID 10496529
[(2R,3R)-3-fluoro-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
CID 87811172

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-2-[(1S)-4-methylcyclohex-3-en-1-yl]propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-hydroxy-2-[(1S)-4-methylcyclohex-3-en-1-yl]propyl] 4-methylbenzenesulfonate (CID 15379226) is [(2S)-2-hydroxy-2-[(1S)-4-methylcyclohex-3-en-1-yl]propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-hydroxy-2-[(1S)-4-methylcyclohex-3-en-1-yl]propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-hydroxy-2-[(1S)-4-methylcyclohex-3-en-1-yl]propyl] 4-methylbenzenesulfonate is CC1=CC[C@@H]([C@](C)(O)COS(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of [(2S)-2-hydroxy-2-[(1S)-4-methylcyclohex-3-en-1-yl]propyl] 4-methylbenzenesulfonate?
The InChIKey is XRRGNZZLGWDIDS-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H24O4S/c1-13-4-8-15(9-5-13)17(3,18)12-21-22(19,20)16-10-6-14(2)7-11-16/h4,6-7,10-11,15,18H,5,8-9,12H2,1-3H3/t15-,17-/m1/s1.
What are the key properties of [(2S)-2-hydroxy-2-[(1S)-4-methylcyclohex-3-en-1-yl]propyl] 4-methylbenzenesulfonate?
[(2S)-2-hydroxy-2-[(1S)-4-methylcyclohex-3-en-1-yl]propyl] 4-methylbenzenesulfonate has a molecular weight of 324.44 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-2-[(1S)-4-methylcyclohex-3-en-1-yl]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 15379226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).