[(1S,6S,7S)-8-(benzenesulfonyl)-6,7-dimethoxy-1-(2-methoxyethoxymethoxy)octyl]benzene

C26H38O7S — CID 134886622

IUPAC[(1S,6S,7S)-8-(benzenesulfonyl)-6,7-dimethoxy-1-(2-methoxyethoxymethoxy)octyl]benzene
SMILESCOCCOCO[C@@H](CCCC[C@H](OC)[C@@H](CS(=O)(=O)c1ccccc1)OC)c1ccccc1
InChIInChI=1S/C26H38O7S/c1-29-18-19-32-21-33-24(22-12-6-4-7-13-22)16-10-11-17-25(30-2)26(31-3)20-34(27,28)23-14-8-5-9-15-23/h4-9,12-15,24-26H,10-11,16-21H2,1-3H3/t24-,25-,26+/m0/s1
InChIKeyZBVCSBVAEPZQLC-KKUQBAQOSA-N
MW494.65 g/mol
LogP4.43
Rot. Bonds18

About [(1S,6S,7S)-8-(benzenesulfonyl)-6,7-dimethoxy-1-(2-methoxyethoxymethoxy)octyl]benzene

[(1S,6S,7S)-8-(benzenesulfonyl)-6,7-dimethoxy-1-(2-methoxyethoxymethoxy)octyl]benzene (PubChem CID 134886622) has the molecular formula C26H38O7S and a molecular weight of 494.65 g/mol. Its IUPAC name is [(1S,6S,7S)-8-(benzenesulfonyl)-6,7-dimethoxy-1-(2-methoxyethoxymethoxy)octyl]benzene.

Molecular Properties

Compound Name[(1S,6S,7S)-8-(benzenesulfonyl)-6,7-dimethoxy-1-(2-methoxyethoxymethoxy)octyl]benzene
PubChem CID134886622
Molecular FormulaC26H38O7S
Molecular Weight494.65 g/mol
Exact Mass494.23
IUPAC Name[(1S,6S,7S)-8-(benzenesulfonyl)-6,7-dimethoxy-1-(2-methoxyethoxymethoxy)octyl]benzene
SMILESCOCCOCO[C@@H](CCCC[C@H](OC)[C@@H](CS(=O)(=O)c1ccccc1)OC)c1ccccc1
InChIInChI=1S/C26H38O7S/c1-29-18-19-32-21-33-24(22-12-6-4-7-13-22)16-10-11-17-25(30-2)26(31-3)20-34(27,28)23-14-8-5-9-15-23/h4-9,12-15,24-26H,10-11,16-21H2,1-3H3/t24-,25-,26+/m0/s1
InChIKeyZBVCSBVAEPZQLC-KKUQBAQOSA-N
XLogP4.43
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.65
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-Methoxy-3-(4-methylsulfonylphenyl)-1,2-dioxaspiro[5.5]undec-4-ene
CID 10520987
(2R,5R)-3-ethenylsulfonyl-5-methoxy-2-(phenylmethoxymethyl)-2,5-dihydrofuran
CID 46871914
Thiophene, tetrahydro-3,4-dibenzyloxy-, 1,1-dioxide, (Z)-
CID 3053243
Thiophene, tetrahydro-3,4-dibenzyloxy-, 1,1-dioxide, (E)-
CID 3053244
(2R,5R)-3-ethenylsulfonyl-5-methoxy-2-(trityloxymethyl)-2,5-dihydrofuran
CID 46871913
(2R,5S)-3-ethenylsulfonyl-5-methoxy-2-(trityloxymethyl)-2,5-dihydrofuran
CID 46890905
(2R,5S)-3-ethenylsulfonyl-5-methoxy-2-(phenylmethoxymethyl)-2,5-dihydrofuran
CID 46890957
1-methylsulfonyl-4-[(1R,2S)-1,2,3-trimethoxypropyl]benzene
CID 56659316
(2S,3S)-2-(benzenesulfonyl)-3-phenyloxirane
CID 11379943
Oxirane, 2-phenyl-3-(phenylsulfonyl)-
CID 11623059
[2-(Benzenesulfonyl)-1,2-diphenylethyl] acetate
CID 13265384
(2,2-Diphenyl-1,3-dioxolan-4-yl)methyl-dimethylsulfanium perchlorate
CID 76315656

Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7S)-8-(benzenesulfonyl)-6,7-dimethoxy-1-(2-methoxyethoxymethoxy)octyl]benzene?
The IUPAC name of [(1S,6S,7S)-8-(benzenesulfonyl)-6,7-dimethoxy-1-(2-methoxyethoxymethoxy)octyl]benzene (CID 134886622) is [(1S,6S,7S)-8-(benzenesulfonyl)-6,7-dimethoxy-1-(2-methoxyethoxymethoxy)octyl]benzene.
What is the SMILES notation for [(1S,6S,7S)-8-(benzenesulfonyl)-6,7-dimethoxy-1-(2-methoxyethoxymethoxy)octyl]benzene?
The canonical SMILES for [(1S,6S,7S)-8-(benzenesulfonyl)-6,7-dimethoxy-1-(2-methoxyethoxymethoxy)octyl]benzene is COCCOCO[C@@H](CCCC[C@H](OC)[C@@H](CS(=O)(=O)c1ccccc1)OC)c1ccccc1.
What is the InChIKey of [(1S,6S,7S)-8-(benzenesulfonyl)-6,7-dimethoxy-1-(2-methoxyethoxymethoxy)octyl]benzene?
The InChIKey is ZBVCSBVAEPZQLC-KKUQBAQOSA-N. The full InChI is InChI=1S/C26H38O7S/c1-29-18-19-32-21-33-24(22-12-6-4-7-13-22)16-10-11-17-25(30-2)26(31-3)20-34(27,28)23-14-8-5-9-15-23/h4-9,12-15,24-26H,10-11,16-21H2,1-3H3/t24-,25-,26+/m0/s1.
What are the key properties of [(1S,6S,7S)-8-(benzenesulfonyl)-6,7-dimethoxy-1-(2-methoxyethoxymethoxy)octyl]benzene?
[(1S,6S,7S)-8-(benzenesulfonyl)-6,7-dimethoxy-1-(2-methoxyethoxymethoxy)octyl]benzene has a molecular weight of 494.65 g/mol, XLogP of 4.43, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7S)-8-(benzenesulfonyl)-6,7-dimethoxy-1-(2-methoxyethoxymethoxy)octyl]benzene is sourced from PubChem (CID 134886622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).