cyclohexa-2,4-dien-1-yl 2,5-dicyclohexylbenzenesulfonate

C24H32O3S — CID 144724995

IUPACcyclohexa-2,4-dien-1-yl 2,5-dicyclohexylbenzenesulfonate
SMILESO=S(=O)(OC1C=CC=CC1)c1cc(C2CCCCC2)ccc1C1CCCCC1
InChIInChI=1S/C24H32O3S/c25-28(26,27-22-14-8-3-9-15-22)24-18-21(19-10-4-1-5-11-19)16-17-23(24)20-12-6-2-7-13-20/h3,8-9,14,16-20,22H,1-2,4-7,10-13,15H2
InChIKeySJIMXDITAZDYNF-UHFFFAOYSA-N
MW400.58 g/mol
LogP6.37
Rot. Bonds5

About cyclohexa-2,4-dien-1-yl 2,5-dicyclohexylbenzenesulfonate

cyclohexa-2,4-dien-1-yl 2,5-dicyclohexylbenzenesulfonate (PubChem CID 144724995) has the molecular formula C24H32O3S and a molecular weight of 400.58 g/mol. Its IUPAC name is cyclohexa-2,4-dien-1-yl 2,5-dicyclohexylbenzenesulfonate.

Molecular Properties

Compound Namecyclohexa-2,4-dien-1-yl 2,5-dicyclohexylbenzenesulfonate
PubChem CID144724995
Molecular FormulaC24H32O3S
Molecular Weight400.58 g/mol
Exact Mass400.21
IUPAC Namecyclohexa-2,4-dien-1-yl 2,5-dicyclohexylbenzenesulfonate
SMILESO=S(=O)(OC1C=CC=CC1)c1cc(C2CCCCC2)ccc1C1CCCCC1
InChIInChI=1S/C24H32O3S/c25-28(26,27-22-14-8-3-9-15-22)24-18-21(19-10-4-1-5-11-19)16-17-23(24)20-12-6-2-7-13-20/h3,8-9,14,16-20,22H,1-2,4-7,10-13,15H2
InChIKeySJIMXDITAZDYNF-UHFFFAOYSA-N
XLogP6.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.58
LogP ≤ 56.37
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

2,5-di(cyclononyl)phenol
CID 57426125
4-cyclohexylbenzene-1,2-dithiol
CID 22497894
5-cyclohexyl-2-iodosylbenzenesulfonic acid
CID 23357944
1,3-dicyclohexylbenzene;hydrogen peroxide
CID 88772360
4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclopentylbenzenesulfonic acid
CID 170530221
2-cyclohexylbenzenesulfonic acid
CID 14574322
2,6-dicyclopentylnaphthalene
CID 91354429
(3-cyclopentylphenyl) benzenesulfonate
CID 88574354
(4-cyclohexylphenyl) difluoromethanesulfonate
CID 58435987
1-cyclopentyl-2-ethylsulfonylbenzene
CID 57003369
2-chloro-1-cyclohexyl-4-cycloprop-2-en-1-ylbenzene
CID 18962081
methyl 3-cyclohexylbenzoate
CID 67160762

Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,4-dien-1-yl 2,5-dicyclohexylbenzenesulfonate?
The IUPAC name of cyclohexa-2,4-dien-1-yl 2,5-dicyclohexylbenzenesulfonate (CID 144724995) is cyclohexa-2,4-dien-1-yl 2,5-dicyclohexylbenzenesulfonate.
What is the SMILES notation for cyclohexa-2,4-dien-1-yl 2,5-dicyclohexylbenzenesulfonate?
The canonical SMILES for cyclohexa-2,4-dien-1-yl 2,5-dicyclohexylbenzenesulfonate is O=S(=O)(OC1C=CC=CC1)c1cc(C2CCCCC2)ccc1C1CCCCC1.
What is the InChIKey of cyclohexa-2,4-dien-1-yl 2,5-dicyclohexylbenzenesulfonate?
The InChIKey is SJIMXDITAZDYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O3S/c25-28(26,27-22-14-8-3-9-15-22)24-18-21(19-10-4-1-5-11-19)16-17-23(24)20-12-6-2-7-13-20/h3,8-9,14,16-20,22H,1-2,4-7,10-13,15H2.
What are the key properties of cyclohexa-2,4-dien-1-yl 2,5-dicyclohexylbenzenesulfonate?
cyclohexa-2,4-dien-1-yl 2,5-dicyclohexylbenzenesulfonate has a molecular weight of 400.58 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,4-dien-1-yl 2,5-dicyclohexylbenzenesulfonate is sourced from PubChem (CID 144724995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).