(5E)-3-(benzenesulfonyl)-5-[2-(oxan-2-yloxy)hept-5-ynylidene]oxan-2-one

C23H28O6S — CID 10884536

IUPAC(5E)-3-(benzenesulfonyl)-5-[2-(oxan-2-yloxy)hept-5-ynylidene]oxan-2-one
SMILESCC#CCCC(/C=C1/COC(=O)C(S(=O)(=O)c2ccccc2)C1)OC1CCCCO1
InChIInChI=1S/C23H28O6S/c1-2-3-5-10-19(29-22-13-8-9-14-27-22)15-18-16-21(23(24)28-17-18)30(25,26)20-11-6-4-7-12-20/h4,6-7,11-12,15,19,21-22H,5,8-10,13-14,16-17H2,1H3/b18-15+
InChIKeyKBZSHXPBIKMQTR-OBGWFSINSA-N
MW432.54 g/mol
LogP3.42
Rot. Bonds7

About (5E)-3-(benzenesulfonyl)-5-[2-(oxan-2-yloxy)hept-5-ynylidene]oxan-2-one

(5E)-3-(benzenesulfonyl)-5-[2-(oxan-2-yloxy)hept-5-ynylidene]oxan-2-one (PubChem CID 10884536) has the molecular formula C23H28O6S and a molecular weight of 432.54 g/mol. Its IUPAC name is (5E)-3-(benzenesulfonyl)-5-[2-(oxan-2-yloxy)hept-5-ynylidene]oxan-2-one.

Molecular Properties

Compound Name(5E)-3-(benzenesulfonyl)-5-[2-(oxan-2-yloxy)hept-5-ynylidene]oxan-2-one
PubChem CID10884536
Molecular FormulaC23H28O6S
Molecular Weight432.54 g/mol
Exact Mass432.16
IUPAC Name(5E)-3-(benzenesulfonyl)-5-[2-(oxan-2-yloxy)hept-5-ynylidene]oxan-2-one
SMILESCC#CCCC(/C=C1/COC(=O)C(S(=O)(=O)c2ccccc2)C1)OC1CCCCO1
InChIInChI=1S/C23H28O6S/c1-2-3-5-10-19(29-22-13-8-9-14-27-22)15-18-16-21(23(24)28-17-18)30(25,26)20-11-6-4-7-12-20/h4,6-7,11-12,15,19,21-22H,5,8-10,13-14,16-17H2,1H3/b18-15+
InChIKeyKBZSHXPBIKMQTR-OBGWFSINSA-N
XLogP3.42
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 7-((ethoxycarbonyl)oxy)-6-methyl-2-(phenylsulfonyl)hept-5-enoate
CID 129824812
2-[(2Z,6Z)-8-(benzenesulfonyl)-2,6-dimethylocta-2,6-dienoxy]oxane
CID 122523168
2-[(2R)-4-(benzenesulfonyl)oct-5-yn-2-yl]oxyoxane
CID 10569876
2-[5-(Benzenesulfonyl)oct-6-yn-3-yloxy]oxane
CID 10594030
2-[(E)-4-(benzenesulfonyl)-2-methylbut-2-enoxy]oxane
CID 11120473
methyl (E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(oxan-2-yloxy)undec-4-en-9-ynoate
CID 11135620
2-[(2E,6E)-8-(benzenesulfonyl)-2,6-dimethylocta-2,6-dienoxy]oxane
CID 11326427
[(E)-3-[(2R)-5-(benzenesulfonyl)-6-oxooxan-2-yl]prop-2-enyl] ethyl carbonate
CID 11360647
[(2E,6E,10E,14E)-9-(benzenesulfonyl)-3,7,11,15-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraenyl] acetate
CID 11376580
methyl (E,5R)-2-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(oxan-2-yloxy)oct-6-enoate
CID 11752847
2-[4-(Benzenesulfonyl)oct-5-yn-2-yloxy]oxane
CID 85189081
5-O-[2-(benzenesulfonylmethyl)cyclohex-2-en-1-yl] 1-O-ethyl pentanedioate
CID 101805316

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(benzenesulfonyl)-5-[2-(oxan-2-yloxy)hept-5-ynylidene]oxan-2-one?
The IUPAC name of (5E)-3-(benzenesulfonyl)-5-[2-(oxan-2-yloxy)hept-5-ynylidene]oxan-2-one (CID 10884536) is (5E)-3-(benzenesulfonyl)-5-[2-(oxan-2-yloxy)hept-5-ynylidene]oxan-2-one.
What is the SMILES notation for (5E)-3-(benzenesulfonyl)-5-[2-(oxan-2-yloxy)hept-5-ynylidene]oxan-2-one?
The canonical SMILES for (5E)-3-(benzenesulfonyl)-5-[2-(oxan-2-yloxy)hept-5-ynylidene]oxan-2-one is CC#CCCC(/C=C1/COC(=O)C(S(=O)(=O)c2ccccc2)C1)OC1CCCCO1.
What is the InChIKey of (5E)-3-(benzenesulfonyl)-5-[2-(oxan-2-yloxy)hept-5-ynylidene]oxan-2-one?
The InChIKey is KBZSHXPBIKMQTR-OBGWFSINSA-N. The full InChI is InChI=1S/C23H28O6S/c1-2-3-5-10-19(29-22-13-8-9-14-27-22)15-18-16-21(23(24)28-17-18)30(25,26)20-11-6-4-7-12-20/h4,6-7,11-12,15,19,21-22H,5,8-10,13-14,16-17H2,1H3/b18-15+.
What are the key properties of (5E)-3-(benzenesulfonyl)-5-[2-(oxan-2-yloxy)hept-5-ynylidene]oxan-2-one?
(5E)-3-(benzenesulfonyl)-5-[2-(oxan-2-yloxy)hept-5-ynylidene]oxan-2-one has a molecular weight of 432.54 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(benzenesulfonyl)-5-[2-(oxan-2-yloxy)hept-5-ynylidene]oxan-2-one is sourced from PubChem (CID 10884536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).