[4-[2-[4-(4-methylphenyl)sulfonyloxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzenesulfonate

C29H40O6S2 — CID 19856996

IUPAC[4-[2-[4-(4-methylphenyl)sulfonyloxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC(C(C)(C)C3CCC(OS(=O)(=O)c4ccc(C)cc4)CC3)CC2)cc1
InChIInChI=1S/C29H40O6S2/c1-21-5-17-27(18-6-21)36(30,31)34-25-13-9-23(10-14-25)29(3,4)24-11-15-26(16-12-24)35-37(32,33)28-19-7-22(2)8-20-28/h5-8,17-20,23-26H,9-16H2,1-4H3
InChIKeyKATJOHGHSYNJDJ-UHFFFAOYSA-N
MW548.77 g/mol
LogP6.56
Rot. Bonds8

About [4-[2-[4-(4-methylphenyl)sulfonyloxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzenesulfonate

[4-[2-[4-(4-methylphenyl)sulfonyloxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzenesulfonate (PubChem CID 19856996) has the molecular formula C29H40O6S2 and a molecular weight of 548.77 g/mol. Its IUPAC name is [4-[2-[4-(4-methylphenyl)sulfonyloxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[2-[4-(4-methylphenyl)sulfonyloxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzenesulfonate
PubChem CID19856996
Molecular FormulaC29H40O6S2
Molecular Weight548.77 g/mol
Exact Mass548.23
IUPAC Name[4-[2-[4-(4-methylphenyl)sulfonyloxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC(C(C)(C)C3CCC(OS(=O)(=O)c4ccc(C)cc4)CC3)CC2)cc1
InChIInChI=1S/C29H40O6S2/c1-21-5-17-27(18-6-21)36(30,31)34-25-13-9-23(10-14-25)29(3,4)24-11-15-26(16-12-24)35-37(32,33)28-19-7-22(2)8-20-28/h5-8,17-20,23-26H,9-16H2,1-4H3
InChIKeyKATJOHGHSYNJDJ-UHFFFAOYSA-N
XLogP6.56
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.77
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-methylphenyl)sulfonyloxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[2-[4-(4-methylphenyl)sulfonyloxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzenesulfonate (CID 19856996) is [4-[2-[4-(4-methylphenyl)sulfonyloxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[2-[4-(4-methylphenyl)sulfonyloxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[2-[4-(4-methylphenyl)sulfonyloxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCC(C(C)(C)C3CCC(OS(=O)(=O)c4ccc(C)cc4)CC3)CC2)cc1.
What is the InChIKey of [4-[2-[4-(4-methylphenyl)sulfonyloxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzenesulfonate?
The InChIKey is KATJOHGHSYNJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O6S2/c1-21-5-17-27(18-6-21)36(30,31)34-25-13-9-23(10-14-25)29(3,4)24-11-15-26(16-12-24)35-37(32,33)28-19-7-22(2)8-20-28/h5-8,17-20,23-26H,9-16H2,1-4H3.
What are the key properties of [4-[2-[4-(4-methylphenyl)sulfonyloxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzenesulfonate?
[4-[2-[4-(4-methylphenyl)sulfonyloxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzenesulfonate has a molecular weight of 548.77 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-methylphenyl)sulfonyloxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 19856996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).