[4-(6-prop-2-enoyloxyhexylsulfonyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

C31H46O6S — CID 59281735

IUPAC[4-(6-prop-2-enoyloxyhexylsulfonyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCCCCS(=O)(=O)c1ccc(OC(=O)C2CCC(C3CCC(CCC)CC3)CC2)cc1
InChIInChI=1S/C31H46O6S/c1-3-9-24-10-12-25(13-11-24)26-14-16-27(17-15-26)31(33)37-28-18-20-29(21-19-28)38(34,35)23-8-6-5-7-22-36-30(32)4-2/h4,18-21,24-27H,2-3,5-17,22-23H2,1H3
InChIKeyFDZIECMJWOLKNN-UHFFFAOYSA-N
MW546.77 g/mol
LogP7.07
Rot. Bonds14

About [4-(6-prop-2-enoyloxyhexylsulfonyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

[4-(6-prop-2-enoyloxyhexylsulfonyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 59281735) has the molecular formula C31H46O6S and a molecular weight of 546.77 g/mol. Its IUPAC name is [4-(6-prop-2-enoyloxyhexylsulfonyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(6-prop-2-enoyloxyhexylsulfonyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID59281735
Molecular FormulaC31H46O6S
Molecular Weight546.77 g/mol
Exact Mass546.30
IUPAC Name[4-(6-prop-2-enoyloxyhexylsulfonyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCCCCS(=O)(=O)c1ccc(OC(=O)C2CCC(C3CCC(CCC)CC3)CC2)cc1
InChIInChI=1S/C31H46O6S/c1-3-9-24-10-12-25(13-11-24)26-14-16-27(17-15-26)31(33)37-28-18-20-29(21-19-28)38(34,35)23-8-6-5-7-22-36-30(32)4-2/h4,18-21,24-27H,2-3,5-17,22-23H2,1H3
InChIKeyFDZIECMJWOLKNN-UHFFFAOYSA-N
XLogP7.07
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.77
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 142301465
1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59386500
4-O-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[8-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
CID 162775589
[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308851
bis(4-prop-2-enoyloxybutyl) 2-[4,7-bis[[4-(4-propylcyclohexyl)cyclohexanecarbonyl]oxy]-1,3-benzodithiol-2-ylidene]propanedioate
CID 159087695
4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
ethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308850
[4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate
CID 147715552
4-prop-2-enoyloxybutyl 2,4-bis[[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy]benzoate
CID 122664126
(4-acetyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23335039
[4-[2-[4-[4-(2-oxobut-3-enyl)cyclohexanecarbonyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)cyclohexane-1-carboxylate
CID 163872404
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859

Frequently Asked Questions

What is the IUPAC name of [4-(6-prop-2-enoyloxyhexylsulfonyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-(6-prop-2-enoyloxyhexylsulfonyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (CID 59281735) is [4-(6-prop-2-enoyloxyhexylsulfonyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(6-prop-2-enoyloxyhexylsulfonyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-(6-prop-2-enoyloxyhexylsulfonyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is C=CC(=O)OCCCCCCS(=O)(=O)c1ccc(OC(=O)C2CCC(C3CCC(CCC)CC3)CC2)cc1.
What is the InChIKey of [4-(6-prop-2-enoyloxyhexylsulfonyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is FDZIECMJWOLKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O6S/c1-3-9-24-10-12-25(13-11-24)26-14-16-27(17-15-26)31(33)37-28-18-20-29(21-19-28)38(34,35)23-8-6-5-7-22-36-30(32)4-2/h4,18-21,24-27H,2-3,5-17,22-23H2,1H3.
What are the key properties of [4-(6-prop-2-enoyloxyhexylsulfonyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
[4-(6-prop-2-enoyloxyhexylsulfonyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 546.77 g/mol, XLogP of 7.07, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-prop-2-enoyloxyhexylsulfonyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 59281735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).