(2S)-2-[4-(benzenesulfonyl)hept-6-en-2-yloxy]oxane

C18H26O4S — CID 139755195

IUPAC(2S)-2-[4-(benzenesulfonyl)hept-6-en-2-yloxy]oxane
SMILESC=CCC(CC(C)O[C@H]1CCCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H26O4S/c1-3-9-17(23(19,20)16-10-5-4-6-11-16)14-15(2)22-18-12-7-8-13-21-18/h3-6,10-11,15,17-18H,1,7-9,12-14H2,2H3/t15?,17?,18-/m0/s1
InChIKeyBADZDOXIWCOAOE-VJFUWPCTSA-N
MW338.47 g/mol
LogP3.73
Rot. Bonds8

About (2S)-2-[4-(benzenesulfonyl)hept-6-en-2-yloxy]oxane

(2S)-2-[4-(benzenesulfonyl)hept-6-en-2-yloxy]oxane (PubChem CID 139755195) has the molecular formula C18H26O4S and a molecular weight of 338.47 g/mol. Its IUPAC name is (2S)-2-[4-(benzenesulfonyl)hept-6-en-2-yloxy]oxane.

Molecular Properties

Compound Name(2S)-2-[4-(benzenesulfonyl)hept-6-en-2-yloxy]oxane
PubChem CID139755195
Molecular FormulaC18H26O4S
Molecular Weight338.47 g/mol
Exact Mass338.16
IUPAC Name(2S)-2-[4-(benzenesulfonyl)hept-6-en-2-yloxy]oxane
SMILESC=CCC(CC(C)O[C@H]1CCCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H26O4S/c1-3-9-17(23(19,20)16-10-5-4-6-11-16)14-15(2)22-18-12-7-8-13-21-18/h3-6,10-11,15,17-18H,1,7-9,12-14H2,2H3/t15?,17?,18-/m0/s1
InChIKeyBADZDOXIWCOAOE-VJFUWPCTSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol
CID 127028585
Benzene, ((2,2-dimethoxyethyl)sulfonyl)-
CID 554535
2-[3-(Benzenesulfonyl)propyl]-1,3-dioxolane
CID 11118676
(+-)-endo-7-Ethyl-5-methyl-3-(phenylsulfonyl)-6,8-dioxa-bicyclo[3.2.1]octan
CID 366363
2-[(2E,6E)-3,7-dimethyl-8-phenylsulfanyl-octa-2,6-dienoxy]tetrahydropyran
CID 12116733
[(E)-2-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]ethenyl]sulfonylbenzene
CID 11369195
5-(benzenesulfonyl)-2-ethoxy-6-methyl-3,4-dihydro-2H-pyran
CID 14913023
2-((5,5-Bis(phenylthio)pentyl)oxy)tetrahydro-2H-pyran
CID 361790
2-[3-(Benzenesulfonylmethyl)-4,4,4-trifluoro-2-methylbutan-2-yl]oxyoxane
CID 13988922
2-(1-Phenylthiolan-1-ium-3-yl)oxyoxane;trifluoromethanesulfonate
CID 18350153
2-{[5-(S-Benzene-N-methanesulfonimidoyl)-5-fluoropentyl]oxy}oxane
CID 20277603
[3-(Oxan-2-yloxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate
CID 57233980

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(benzenesulfonyl)hept-6-en-2-yloxy]oxane?
The IUPAC name of (2S)-2-[4-(benzenesulfonyl)hept-6-en-2-yloxy]oxane (CID 139755195) is (2S)-2-[4-(benzenesulfonyl)hept-6-en-2-yloxy]oxane.
What is the SMILES notation for (2S)-2-[4-(benzenesulfonyl)hept-6-en-2-yloxy]oxane?
The canonical SMILES for (2S)-2-[4-(benzenesulfonyl)hept-6-en-2-yloxy]oxane is C=CCC(CC(C)O[C@H]1CCCCO1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[4-(benzenesulfonyl)hept-6-en-2-yloxy]oxane?
The InChIKey is BADZDOXIWCOAOE-VJFUWPCTSA-N. The full InChI is InChI=1S/C18H26O4S/c1-3-9-17(23(19,20)16-10-5-4-6-11-16)14-15(2)22-18-12-7-8-13-21-18/h3-6,10-11,15,17-18H,1,7-9,12-14H2,2H3/t15?,17?,18-/m0/s1.
What are the key properties of (2S)-2-[4-(benzenesulfonyl)hept-6-en-2-yloxy]oxane?
(2S)-2-[4-(benzenesulfonyl)hept-6-en-2-yloxy]oxane has a molecular weight of 338.47 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(benzenesulfonyl)hept-6-en-2-yloxy]oxane is sourced from PubChem (CID 139755195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).