[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-ethenylbenzenesulfonate

C18H26O3S — CID 59886152

IUPAC[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-ethenylbenzenesulfonate
SMILESC=Cc1ccc(S(=O)(=O)OC2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIInChI=1S/C18H26O3S/c1-5-15-7-9-16(10-8-15)22(19,20)21-18-12-14(4)6-11-17(18)13(2)3/h5,7-10,13-14,17-18H,1,6,11-12H2,2-4H3/t14-,17+,18?/m1/s1
InChIKeyFFQNXECXFJWSDF-NAVMLSPISA-N
MW322.47 g/mol
LogP4.50
Rot. Bonds5

About [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-ethenylbenzenesulfonate

[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-ethenylbenzenesulfonate (PubChem CID 59886152) has the molecular formula C18H26O3S and a molecular weight of 322.47 g/mol. Its IUPAC name is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-ethenylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-ethenylbenzenesulfonate
PubChem CID59886152
Molecular FormulaC18H26O3S
Molecular Weight322.47 g/mol
Exact Mass322.16
IUPAC Name[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-ethenylbenzenesulfonate
SMILESC=Cc1ccc(S(=O)(=O)OC2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIInChI=1S/C18H26O3S/c1-5-15-7-9-16(10-8-15)22(19,20)21-18-12-14(4)6-11-17(18)13(2)3/h5,7-10,13-14,17-18H,1,6,11-12H2,2-4H3/t14-,17+,18?/m1/s1
InChIKeyFFQNXECXFJWSDF-NAVMLSPISA-N
XLogP4.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 54.50
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

(5-methyl-2-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate
CID 586629
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzenesulfonate
CID 11033794
[4-(4-ethenylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-ethenylbenzenesulfonate
CID 18801594
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclopenta-2,4-diene-1-sulfonate
CID 101180673
2-[(4-ethenylphenyl)methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene-1,4-diol
CID 131847888
(5-methyl-2-propan-2-ylcyclohexyl) chloromethanesulfonate
CID 13159706
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-formylcyclopenta-2,4-diene-1-sulfonate
CID 101180675
[ethenyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene
CID 11702254
benzyl-(4-hydroxyphenyl)-methylsulfanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate
CID 159733271
(4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate
CID 159643939
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
2-(2-methoxyethoxy)ethyl 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxysulfonylbenzoate
CID 102185160

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-ethenylbenzenesulfonate?
The IUPAC name of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-ethenylbenzenesulfonate (CID 59886152) is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-ethenylbenzenesulfonate.
What is the SMILES notation for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-ethenylbenzenesulfonate?
The canonical SMILES for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-ethenylbenzenesulfonate is C=Cc1ccc(S(=O)(=O)OC2C[C@H](C)CC[C@H]2C(C)C)cc1.
What is the InChIKey of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-ethenylbenzenesulfonate?
The InChIKey is FFQNXECXFJWSDF-NAVMLSPISA-N. The full InChI is InChI=1S/C18H26O3S/c1-5-15-7-9-16(10-8-15)22(19,20)21-18-12-14(4)6-11-17(18)13(2)3/h5,7-10,13-14,17-18H,1,6,11-12H2,2-4H3/t14-,17+,18?/m1/s1.
What are the key properties of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-ethenylbenzenesulfonate?
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-ethenylbenzenesulfonate has a molecular weight of 322.47 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-ethenylbenzenesulfonate is sourced from PubChem (CID 59886152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).