(2R,3S,6S)-4,4-bis(benzenesulfonyl)-3-ethenyl-2-ethyl-6-hexyloxane

C27H36O5S2 — CID 11027552

IUPAC(2R,3S,6S)-4,4-bis(benzenesulfonyl)-3-ethenyl-2-ethyl-6-hexyloxane
SMILESC=C[C@H]1[C@@H](CC)O[C@@H](CCCCCC)CC1(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H36O5S2/c1-4-7-8-11-16-22-21-27(25(5-2)26(6-3)32-22,33(28,29)23-17-12-9-13-18-23)34(30,31)24-19-14-10-15-20-24/h5,9-10,12-15,17-20,22,25-26H,2,4,6-8,11,16,21H2,1,3H3/t22-,25-,26+/m0/s1
InChIKeyNFNBSFZUSNTJNJ-UCGXPXSYSA-N
MW504.71 g/mol
LogP5.97
Rot. Bonds11

About (2R,3S,6S)-4,4-bis(benzenesulfonyl)-3-ethenyl-2-ethyl-6-hexyloxane

(2R,3S,6S)-4,4-bis(benzenesulfonyl)-3-ethenyl-2-ethyl-6-hexyloxane (PubChem CID 11027552) has the molecular formula C27H36O5S2 and a molecular weight of 504.71 g/mol. Its IUPAC name is (2R,3S,6S)-4,4-bis(benzenesulfonyl)-3-ethenyl-2-ethyl-6-hexyloxane.

Molecular Properties

Compound Name(2R,3S,6S)-4,4-bis(benzenesulfonyl)-3-ethenyl-2-ethyl-6-hexyloxane
PubChem CID11027552
Molecular FormulaC27H36O5S2
Molecular Weight504.71 g/mol
Exact Mass504.20
IUPAC Name(2R,3S,6S)-4,4-bis(benzenesulfonyl)-3-ethenyl-2-ethyl-6-hexyloxane
SMILESC=C[C@H]1[C@@H](CC)O[C@@H](CCCCCC)CC1(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H36O5S2/c1-4-7-8-11-16-22-21-27(25(5-2)26(6-3)32-22,33(28,29)23-17-12-9-13-18-23)34(30,31)24-19-14-10-15-20-24/h5,9-10,12-15,17-20,22,25-26H,2,4,6-8,11,16,21H2,1,3H3/t22-,25-,26+/m0/s1
InChIKeyNFNBSFZUSNTJNJ-UCGXPXSYSA-N
XLogP5.97
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-Bis(benzenesulfonyl)-1-cyclohexyl-2-fluoroethanol
CID 101783929
5,5-Bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-ol
CID 135070954
(1S,2R)-3-(benzenesulfonyl)-1-cyclohexyl-2-methylbut-3-en-1-ol
CID 134931126
[2-(Benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxy]ethyl]benzene
CID 10860113
(2S,6Z,8S)-4,4-bis(benzenesulfonyl)-8-ethyl-2-hexyl-2,3,5,8-tetrahydrooxocine
CID 10918168
(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane
CID 10939278
(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecane
CID 10951812
[1-(Benzenesulfonyl)-3-(2-methoxypropan-2-yl)-4-methylidenecyclopentyl]sulfonylbenzene
CID 11384998
(2R,3S)-6-(benzenesulfonyl)-2-[(2S)-butan-2-yl]-3-methyloxane
CID 14608964
(2R,6R)-4,4-bis(benzenesulfonyl)-2-ethenyl-6-[(2S)-2-methyloxolan-2-yl]oxane
CID 101488448
[4-(Benzenesulfinyl)-1,6-diphenylhexan-3-yl] methanesulfonate
CID 102600722
(7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7-[2-(2-ethoxyethoxy)ethyl]-10-oxa-1,4-dithiaspiro[4.5]decane
CID 134847181

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-4,4-bis(benzenesulfonyl)-3-ethenyl-2-ethyl-6-hexyloxane?
The IUPAC name of (2R,3S,6S)-4,4-bis(benzenesulfonyl)-3-ethenyl-2-ethyl-6-hexyloxane (CID 11027552) is (2R,3S,6S)-4,4-bis(benzenesulfonyl)-3-ethenyl-2-ethyl-6-hexyloxane.
What is the SMILES notation for (2R,3S,6S)-4,4-bis(benzenesulfonyl)-3-ethenyl-2-ethyl-6-hexyloxane?
The canonical SMILES for (2R,3S,6S)-4,4-bis(benzenesulfonyl)-3-ethenyl-2-ethyl-6-hexyloxane is C=C[C@H]1[C@@H](CC)O[C@@H](CCCCCC)CC1(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R,3S,6S)-4,4-bis(benzenesulfonyl)-3-ethenyl-2-ethyl-6-hexyloxane?
The InChIKey is NFNBSFZUSNTJNJ-UCGXPXSYSA-N. The full InChI is InChI=1S/C27H36O5S2/c1-4-7-8-11-16-22-21-27(25(5-2)26(6-3)32-22,33(28,29)23-17-12-9-13-18-23)34(30,31)24-19-14-10-15-20-24/h5,9-10,12-15,17-20,22,25-26H,2,4,6-8,11,16,21H2,1,3H3/t22-,25-,26+/m0/s1.
What are the key properties of (2R,3S,6S)-4,4-bis(benzenesulfonyl)-3-ethenyl-2-ethyl-6-hexyloxane?
(2R,3S,6S)-4,4-bis(benzenesulfonyl)-3-ethenyl-2-ethyl-6-hexyloxane has a molecular weight of 504.71 g/mol, XLogP of 5.97, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-4,4-bis(benzenesulfonyl)-3-ethenyl-2-ethyl-6-hexyloxane is sourced from PubChem (CID 11027552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).