8-methoxy-1-(3-octyloxiran-2-yl)-8-oxooctane-1-sulfonic acid

C19H36O6S — CID 88568506

IUPAC8-methoxy-1-(3-octyloxiran-2-yl)-8-oxooctane-1-sulfonic acid
SMILESCCCCCCCCC1OC1C(CCCCCCC(=O)OC)S(=O)(=O)O
InChIInChI=1S/C19H36O6S/c1-3-4-5-6-7-10-13-16-19(25-16)17(26(21,22)23)14-11-8-9-12-15-18(20)24-2/h16-17,19H,3-15H2,1-2H3,(H,21,22,23)
InChIKeyRVBBKZPVKJQHBQ-UHFFFAOYSA-N
MW392.56 g/mol
LogP4.27
Rot. Bonds16

About 8-methoxy-1-(3-octyloxiran-2-yl)-8-oxooctane-1-sulfonic acid

8-methoxy-1-(3-octyloxiran-2-yl)-8-oxooctane-1-sulfonic acid (PubChem CID 88568506) has the molecular formula C19H36O6S and a molecular weight of 392.56 g/mol. Its IUPAC name is 8-methoxy-1-(3-octyloxiran-2-yl)-8-oxooctane-1-sulfonic acid.

Molecular Properties

Compound Name8-methoxy-1-(3-octyloxiran-2-yl)-8-oxooctane-1-sulfonic acid
PubChem CID88568506
Molecular FormulaC19H36O6S
Molecular Weight392.56 g/mol
Exact Mass392.22
IUPAC Name8-methoxy-1-(3-octyloxiran-2-yl)-8-oxooctane-1-sulfonic acid
SMILESCCCCCCCCC1OC1C(CCCCCCC(=O)OC)S(=O)(=O)O
InChIInChI=1S/C19H36O6S/c1-3-4-5-6-7-10-13-16-19(25-16)17(26(21,22)23)14-11-8-9-12-15-18(20)24-2/h16-17,19H,3-15H2,1-2H3,(H,21,22,23)
InChIKeyRVBBKZPVKJQHBQ-UHFFFAOYSA-N
XLogP4.27
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[3-(7-hydroperoxyheptyl)oxiran-2-yl]octane-1-sulfonic acid
CID 126707966
7-hydroperoxy-1-(3-octyloxiran-2-yl)heptane-1-sulfonic acid
CID 126707910
8,9-dihydroxy-10-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;1-methoxy-1-oxooctadecane-9,10-disulfonic acid;18-methoxy-18-oxooctadecane-9-sulfonic acid;1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]octane-1-sulfonic acid;11-methoxy-11-oxoundecane-2-sulfonic acid
CID 158844180
9,10-dihydroxy-8-sulfooctadecaneperoxoic acid;9,10-dihydroxy-11-sulfooctadecaneperoxoic acid;10,11-dihydroxy-9-sulfooctadecaneperoxoic acid;9-(3-heptyloxiran-2-yl)-9-sulfononaneperoxoic acid;9-hydroxy-10-sulfooctadecaneperoxoic acid;10-hydroxy-9-sulfooctadecaneperoxoic acid;8-(3-octyloxiran-2-yl)-8-sulfooctaneperoxoic acid;9-sulfooctadecaneperoxoic acid;8-[3-(1-sulfooctyl)oxiran-2-yl]octaneperoxoic acid
CID 162181101
1-methoxy-1-oxooctadecane-9,10-disulfonic acid
CID 88568512
methyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate
CID 11976908
methyl (Z,11S)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoate
CID 6440118
methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate
CID 101103318
methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate
CID 95049038
methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate
CID 13234569
methyl 13-(3-pentyloxiran-2-yl)-5-trimethylsilyloxytridecanoate
CID 91696955
3,4-dihydroxy-5-sulfododecaneperoxoic acid;8,9-dihydroxy-10-sulfooctadecaneperoxoic acid;9,10-dihydroxy-8-sulfooctadecaneperoxoic acid;10,11-dihydroxy-9-sulfooctadecaneperoxoic acid;9,10-disulfooctadecaneperoxoic acid;9-(3-heptyloxiran-2-yl)-9-sulfononaneperoxoic acid;9-hydroxy-10-sulfooctadecaneperoxoic acid;10-hydroxy-9-sulfooctadecaneperoxoic acid;8-(3-octyloxiran-2-yl)-8-sulfooctaneperoxoic acid;9-sulfooctadecaneperoxoic acid;10-sulfooctadecaneperoxoic acid;8-[3-(1-sulfooctyl)oxiran-2-yl]octaneperoxoic acid;10-sulfoundecaneperoxoic acid
CID 158171773

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-1-(3-octyloxiran-2-yl)-8-oxooctane-1-sulfonic acid?
The IUPAC name of 8-methoxy-1-(3-octyloxiran-2-yl)-8-oxooctane-1-sulfonic acid (CID 88568506) is 8-methoxy-1-(3-octyloxiran-2-yl)-8-oxooctane-1-sulfonic acid.
What is the SMILES notation for 8-methoxy-1-(3-octyloxiran-2-yl)-8-oxooctane-1-sulfonic acid?
The canonical SMILES for 8-methoxy-1-(3-octyloxiran-2-yl)-8-oxooctane-1-sulfonic acid is CCCCCCCCC1OC1C(CCCCCCC(=O)OC)S(=O)(=O)O.
What is the InChIKey of 8-methoxy-1-(3-octyloxiran-2-yl)-8-oxooctane-1-sulfonic acid?
The InChIKey is RVBBKZPVKJQHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O6S/c1-3-4-5-6-7-10-13-16-19(25-16)17(26(21,22)23)14-11-8-9-12-15-18(20)24-2/h16-17,19H,3-15H2,1-2H3,(H,21,22,23).
What are the key properties of 8-methoxy-1-(3-octyloxiran-2-yl)-8-oxooctane-1-sulfonic acid?
8-methoxy-1-(3-octyloxiran-2-yl)-8-oxooctane-1-sulfonic acid has a molecular weight of 392.56 g/mol, XLogP of 4.27, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-1-(3-octyloxiran-2-yl)-8-oxooctane-1-sulfonic acid is sourced from PubChem (CID 88568506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).