[4-(benzenesulfonyl)-2-methyl-6-(oxan-2-yloxy)pentadec-2-en-5-yl] acetate

C29H46O6S — CID 13265394

IUPAC[4-(benzenesulfonyl)-2-methyl-6-(oxan-2-yloxy)pentadec-2-en-5-yl] acetate
SMILESCCCCCCCCCC(OC1CCCCO1)C(OC(C)=O)C(C=C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H46O6S/c1-5-6-7-8-9-10-14-19-26(35-28-20-15-16-21-33-28)29(34-24(4)30)27(22-23(2)3)36(31,32)25-17-12-11-13-18-25/h11-13,17-18,22,26-29H,5-10,14-16,19-21H2,1-4H3
InChIKeyNSZJSXAFYHBOLY-UHFFFAOYSA-N
MW522.75 g/mol
LogP6.78
Rot. Bonds16

About [4-(benzenesulfonyl)-2-methyl-6-(oxan-2-yloxy)pentadec-2-en-5-yl] acetate

[4-(benzenesulfonyl)-2-methyl-6-(oxan-2-yloxy)pentadec-2-en-5-yl] acetate (PubChem CID 13265394) has the molecular formula C29H46O6S and a molecular weight of 522.75 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-2-methyl-6-(oxan-2-yloxy)pentadec-2-en-5-yl] acetate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-2-methyl-6-(oxan-2-yloxy)pentadec-2-en-5-yl] acetate
PubChem CID13265394
Molecular FormulaC29H46O6S
Molecular Weight522.75 g/mol
Exact Mass522.30
IUPAC Name[4-(benzenesulfonyl)-2-methyl-6-(oxan-2-yloxy)pentadec-2-en-5-yl] acetate
SMILESCCCCCCCCCC(OC1CCCCO1)C(OC(C)=O)C(C=C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H46O6S/c1-5-6-7-8-9-10-14-19-26(35-28-20-15-16-21-33-28)29(34-24(4)30)27(22-23(2)3)36(31,32)25-17-12-11-13-18-25/h11-13,17-18,22,26-29H,5-10,14-16,19-21H2,1-4H3
InChIKeyNSZJSXAFYHBOLY-UHFFFAOYSA-N
XLogP6.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.75
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

beta-D-Glucopyranose, 1-deoxy-1-(phenylsulfonyl)-, tetraacetate
CID 2728906
(+-)-endo-7-Ethyl-5-methyl-3-(phenylsulfonyl)-6,8-dioxa-bicyclo[3.2.1]octan
CID 366363
6-(Benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane
CID 71597311
[2-(Benzenesulfonyl)-1,2-di(cyclohexen-1-yl)ethyl] acetate
CID 10927218
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(benzenesulfonyl)oxan-2-yl]methyl acetate
CID 11038039
[4-(Benzenesulfonyl)-5-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hexan-3-yl] acetate
CID 13265393
methyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienoate
CID 13265407
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(benzenesulfonylmethyl)oxan-2-yl]methyl acetate
CID 14015827
[(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate
CID 15614577
(2R,4aR,6S,8aR)-2-(benzenesulfonyl)-6-methoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
CID 25197716
[(E)-9-(benzenesulfonyl)-3,7-dimethyl-8-(oxan-2-yloxy)-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate
CID 134887138
[(E)-9-(benzenesulfonyl)-8-(1-ethoxyethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate
CID 134887243

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-2-methyl-6-(oxan-2-yloxy)pentadec-2-en-5-yl] acetate?
The IUPAC name of [4-(benzenesulfonyl)-2-methyl-6-(oxan-2-yloxy)pentadec-2-en-5-yl] acetate (CID 13265394) is [4-(benzenesulfonyl)-2-methyl-6-(oxan-2-yloxy)pentadec-2-en-5-yl] acetate.
What is the SMILES notation for [4-(benzenesulfonyl)-2-methyl-6-(oxan-2-yloxy)pentadec-2-en-5-yl] acetate?
The canonical SMILES for [4-(benzenesulfonyl)-2-methyl-6-(oxan-2-yloxy)pentadec-2-en-5-yl] acetate is CCCCCCCCCC(OC1CCCCO1)C(OC(C)=O)C(C=C(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-2-methyl-6-(oxan-2-yloxy)pentadec-2-en-5-yl] acetate?
The InChIKey is NSZJSXAFYHBOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O6S/c1-5-6-7-8-9-10-14-19-26(35-28-20-15-16-21-33-28)29(34-24(4)30)27(22-23(2)3)36(31,32)25-17-12-11-13-18-25/h11-13,17-18,22,26-29H,5-10,14-16,19-21H2,1-4H3.
What are the key properties of [4-(benzenesulfonyl)-2-methyl-6-(oxan-2-yloxy)pentadec-2-en-5-yl] acetate?
[4-(benzenesulfonyl)-2-methyl-6-(oxan-2-yloxy)pentadec-2-en-5-yl] acetate has a molecular weight of 522.75 g/mol, XLogP of 6.78, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-2-methyl-6-(oxan-2-yloxy)pentadec-2-en-5-yl] acetate is sourced from PubChem (CID 13265394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).