1-(2-heptoxy-1-sulfosulfonyloxypropan-2-yl)oxyheptane

C17H36O8S2 — CID 88849128

IUPAC1-(2-heptoxy-1-sulfosulfonyloxypropan-2-yl)oxyheptane
SMILESCCCCCCCOC(C)(COS(=O)(=O)S(=O)(=O)O)OCCCCCCC
InChIInChI=1S/C17H36O8S2/c1-4-6-8-10-12-14-23-17(3,24-15-13-11-9-7-5-2)16-25-27(21,22)26(18,19)20/h4-16H2,1-3H3,(H,18,19,20)
InChIKeyXNMMKIDDVPPJDJ-UHFFFAOYSA-N
MW432.60 g/mol
LogP3.83
Rot. Bonds18

About 1-(2-heptoxy-1-sulfosulfonyloxypropan-2-yl)oxyheptane

1-(2-heptoxy-1-sulfosulfonyloxypropan-2-yl)oxyheptane (PubChem CID 88849128) has the molecular formula C17H36O8S2 and a molecular weight of 432.60 g/mol. Its IUPAC name is 1-(2-heptoxy-1-sulfosulfonyloxypropan-2-yl)oxyheptane.

Molecular Properties

Compound Name1-(2-heptoxy-1-sulfosulfonyloxypropan-2-yl)oxyheptane
PubChem CID88849128
Molecular FormulaC17H36O8S2
Molecular Weight432.60 g/mol
Exact Mass432.19
IUPAC Name1-(2-heptoxy-1-sulfosulfonyloxypropan-2-yl)oxyheptane
SMILESCCCCCCCOC(C)(COS(=O)(=O)S(=O)(=O)O)OCCCCCCC
InChIInChI=1S/C17H36O8S2/c1-4-6-8-10-12-14-23-17(3,24-15-13-11-9-7-5-2)16-25-27(21,22)26(18,19)20/h4-16H2,1-3H3,(H,18,19,20)
InChIKeyXNMMKIDDVPPJDJ-UHFFFAOYSA-N
XLogP3.83
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.60
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,2-dihexoxypropyl hydrogen sulfate
CID 46945114
1-dodecoxy-1-hydroxypropane-1-sulfonic acid
CID 20542350
lithium;hydride;1-[(2-methylpropan-2-yl)oxy]octane
CID 174475120
2-dodecoxy-2-sulfopropanoic acid
CID 174750625
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
carbanide;2,2-diheptoxypropan-1-ol;yttrium
CID 58517147
2,2-diheptoxypropyl ethyl sulfite
CID 46945493
Sodiumn-tridecylsulphate
CID 131877406
CID 87182380
CID 87182380
tridecyl hydrogen sulfate;hydrate
CID 88668618
magnesium icosyl hydrogen sulfate
CID 21125099
alumane;octadecyl hydrogen sulfate
CID 175420064

Frequently Asked Questions

What is the IUPAC name of 1-(2-heptoxy-1-sulfosulfonyloxypropan-2-yl)oxyheptane?
The IUPAC name of 1-(2-heptoxy-1-sulfosulfonyloxypropan-2-yl)oxyheptane (CID 88849128) is 1-(2-heptoxy-1-sulfosulfonyloxypropan-2-yl)oxyheptane.
What is the SMILES notation for 1-(2-heptoxy-1-sulfosulfonyloxypropan-2-yl)oxyheptane?
The canonical SMILES for 1-(2-heptoxy-1-sulfosulfonyloxypropan-2-yl)oxyheptane is CCCCCCCOC(C)(COS(=O)(=O)S(=O)(=O)O)OCCCCCCC.
What is the InChIKey of 1-(2-heptoxy-1-sulfosulfonyloxypropan-2-yl)oxyheptane?
The InChIKey is XNMMKIDDVPPJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O8S2/c1-4-6-8-10-12-14-23-17(3,24-15-13-11-9-7-5-2)16-25-27(21,22)26(18,19)20/h4-16H2,1-3H3,(H,18,19,20).
What are the key properties of 1-(2-heptoxy-1-sulfosulfonyloxypropan-2-yl)oxyheptane?
1-(2-heptoxy-1-sulfosulfonyloxypropan-2-yl)oxyheptane has a molecular weight of 432.60 g/mol, XLogP of 3.83, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-heptoxy-1-sulfosulfonyloxypropan-2-yl)oxyheptane is sourced from PubChem (CID 88849128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).