(4-tert-butylcyclohexyl) benzenesulfonate

C32H48O6S2 — CID 139190497

IUPAC(4-tert-butylcyclohexyl) benzenesulfonate
SMILESCC(C)(C)[C@H]1CC[C@@H](OS(=O)(=O)c2ccccc2)CC1.CC(C)(C)[C@H]1CC[C@@H](OS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/2C16H24O3S/c2*1-16(2,3)13-9-11-14(12-10-13)19-20(17,18)15-7-5-4-6-8-15/h2*4-8,13-14H,9-12H2,1-3H3/t2*13-,14+
InChIKeyYQIQNVSORXNWIS-GUNRKWSJSA-N
MW592.86 g/mol
LogP7.99
Rot. Bonds6

About (4-tert-butylcyclohexyl) benzenesulfonate

(4-tert-butylcyclohexyl) benzenesulfonate (PubChem CID 139190497) has the molecular formula C32H48O6S2 and a molecular weight of 592.86 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) benzenesulfonate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) benzenesulfonate
PubChem CID139190497
Molecular FormulaC32H48O6S2
Molecular Weight592.86 g/mol
Exact Mass592.29
IUPAC Name(4-tert-butylcyclohexyl) benzenesulfonate
SMILESCC(C)(C)[C@H]1CC[C@@H](OS(=O)(=O)c2ccccc2)CC1.CC(C)(C)[C@H]1CC[C@@H](OS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/2C16H24O3S/c2*1-16(2,3)13-9-11-14(12-10-13)19-20(17,18)15-7-5-4-6-8-15/h2*4-8,13-14H,9-12H2,1-3H3/t2*13-,14+
InChIKeyYQIQNVSORXNWIS-GUNRKWSJSA-N
XLogP7.99
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.86
LogP ≤ 57.99
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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Related Compounds

4-t-Butylcyclohexyl para-toluenesulfonate
CID 12602932
4,4'-Ditosyloxy isopropylidene dicyclohexane
CID 19856996
2-Adamantyl benzenesulfonate
CID 101752583
4,4-Bis(p-fluorophenyl)cyclohexyl tosylate
CID 20366914
4-Phenylspiro[2.5]oct-1-yl benzenesulfonate
CID 347268
Bicyclo[2.2.2]oct-1-ylmethyl 4-methylbenzene-1-sulfonate
CID 280185
(4-Pentylbicyclo[2.2.2]oct-1-yl)methyl 4-methylbenzenesulfonate
CID 1715604
[3-({[(4-Methylphenyl)sulfonyl]oxy}methyl)-1-adamantyl]methyl 4-methylbenzenesulfonate
CID 3942895
[1-(Benzenesulfonyloxymethyl)cyclohexyl]methyl benzenesulfonate
CID 12457157
4,4'-Ditosyloxy-1,1'-bicyclohexane
CID 129821383
Benzenesulfonic acid;4-tert-butylcyclohexan-1-ol
CID 71373118
4-Phenylcyclohexyl 4-methylbenzenesulfonate
CID 13586894

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) benzenesulfonate?
The IUPAC name of (4-tert-butylcyclohexyl) benzenesulfonate (CID 139190497) is (4-tert-butylcyclohexyl) benzenesulfonate.
What is the SMILES notation for (4-tert-butylcyclohexyl) benzenesulfonate?
The canonical SMILES for (4-tert-butylcyclohexyl) benzenesulfonate is CC(C)(C)[C@H]1CC[C@@H](OS(=O)(=O)c2ccccc2)CC1.CC(C)(C)[C@H]1CC[C@@H](OS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl) benzenesulfonate?
The InChIKey is YQIQNVSORXNWIS-GUNRKWSJSA-N. The full InChI is InChI=1S/2C16H24O3S/c2*1-16(2,3)13-9-11-14(12-10-13)19-20(17,18)15-7-5-4-6-8-15/h2*4-8,13-14H,9-12H2,1-3H3/t2*13-,14+.
What are the key properties of (4-tert-butylcyclohexyl) benzenesulfonate?
(4-tert-butylcyclohexyl) benzenesulfonate has a molecular weight of 592.86 g/mol, XLogP of 7.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) benzenesulfonate is sourced from PubChem (CID 139190497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).