[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-formylcyclopenta-2,4-diene-1-sulfonate

C16H24O4S — CID 101180675

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-formylcyclopenta-2,4-diene-1-sulfonate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OS(=O)(=O)C1C=CC=C1C=O
InChIInChI=1S/C16H24O4S/c1-11(2)14-8-7-12(3)9-15(14)20-21(18,19)16-6-4-5-13(16)10-17/h4-6,10-12,14-16H,7-9H2,1-3H3/t12-,14+,15-,16?/m1/s1
InChIKeyALTHQBVVWBBJEW-PKPLTAIXSA-N
MW312.43 g/mol
LogP2.86
Rot. Bonds5

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-formylcyclopenta-2,4-diene-1-sulfonate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-formylcyclopenta-2,4-diene-1-sulfonate (PubChem CID 101180675) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-formylcyclopenta-2,4-diene-1-sulfonate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-formylcyclopenta-2,4-diene-1-sulfonate
PubChem CID101180675
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-formylcyclopenta-2,4-diene-1-sulfonate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OS(=O)(=O)C1C=CC=C1C=O
InChIInChI=1S/C16H24O4S/c1-11(2)14-8-7-12(3)9-15(14)20-21(18,19)16-6-4-5-13(16)10-17/h4-6,10-12,14-16H,7-9H2,1-3H3/t12-,14+,15-,16?/m1/s1
InChIKeyALTHQBVVWBBJEW-PKPLTAIXSA-N
XLogP2.86
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-formylcyclopenta-2,4-diene-1-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclopenta-2,4-diene-1-sulfonate
CID 101180673
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzenesulfonate
CID 11033794
(5-methyl-2-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate
CID 586629
(5-methyl-2-propan-2-ylcyclohexyl) chloromethanesulfonate
CID 13159706
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-ethenylbenzenesulfonate
CID 59886152
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxoacetate;hydrate
CID 22831495
trans-(2R,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylcyclohexane
CID 137488514
methyl-tris[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]silane
CID 101270451
(1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane
CID 176736545
(1S,2R,4R)-2-(chloromethoxy)-4-methyl-1-propan-2-ylcyclohexane
CID 2724987
1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-cyclohex-2-ene-1,4-dicarboxylate
CID 11868434

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-formylcyclopenta-2,4-diene-1-sulfonate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-formylcyclopenta-2,4-diene-1-sulfonate (CID 101180675) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-formylcyclopenta-2,4-diene-1-sulfonate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-formylcyclopenta-2,4-diene-1-sulfonate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-formylcyclopenta-2,4-diene-1-sulfonate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OS(=O)(=O)C1C=CC=C1C=O.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-formylcyclopenta-2,4-diene-1-sulfonate?
The InChIKey is ALTHQBVVWBBJEW-PKPLTAIXSA-N. The full InChI is InChI=1S/C16H24O4S/c1-11(2)14-8-7-12(3)9-15(14)20-21(18,19)16-6-4-5-13(16)10-17/h4-6,10-12,14-16H,7-9H2,1-3H3/t12-,14+,15-,16?/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-formylcyclopenta-2,4-diene-1-sulfonate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-formylcyclopenta-2,4-diene-1-sulfonate has a molecular weight of 312.43 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-formylcyclopenta-2,4-diene-1-sulfonate is sourced from PubChem (CID 101180675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).