6-decoxysulfonyloxyhexanoic acid

C16H32O6S — CID 87732084

IUPAC6-decoxysulfonyloxyhexanoic acid
SMILESCCCCCCCCCCOS(=O)(=O)OCCCCCC(=O)O
InChIInChI=1S/C16H32O6S/c1-2-3-4-5-6-7-8-11-14-21-23(19,20)22-15-12-9-10-13-16(17)18/h2-15H2,1H3,(H,17,18)
InChIKeyWTNQHOJPBCMJLI-UHFFFAOYSA-N
MW352.49 g/mol
LogP4.05
Rot. Bonds17

About 6-decoxysulfonyloxyhexanoic acid

6-decoxysulfonyloxyhexanoic acid (PubChem CID 87732084) has the molecular formula C16H32O6S and a molecular weight of 352.49 g/mol. Its IUPAC name is 6-decoxysulfonyloxyhexanoic acid.

Molecular Properties

Compound Name6-decoxysulfonyloxyhexanoic acid
PubChem CID87732084
Molecular FormulaC16H32O6S
Molecular Weight352.49 g/mol
Exact Mass352.19
IUPAC Name6-decoxysulfonyloxyhexanoic acid
SMILESCCCCCCCCCCOS(=O)(=O)OCCCCCC(=O)O
InChIInChI=1S/C16H32O6S/c1-2-3-4-5-6-7-8-11-14-21-23(19,20)22-15-12-9-10-13-16(17)18/h2-15H2,1H3,(H,17,18)
InChIKeyWTNQHOJPBCMJLI-UHFFFAOYSA-N
XLogP4.05
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;butanedioic acid;dioctyl sulfate;hydride
CID 174809362
2-dodecoxysulfonyloxyacetic acid
CID 174492161
sodium;dodecyl hydrogen sulfate;hydride;octadecanoic acid
CID 174338183
ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
azanium didodecyl sulfate
CID 23617704
butyl hexadecyl sulfate
CID 174632644
sodium dihexadecyl sulfate
CID 23616668
dodecyl hydrogen sulfate;ethoxyethane;octadecanoic acid
CID 87988893
15-pentoxypentadecanoic acid
CID 89280169
(813C)octadecanoic acid
CID 171379166
decanedioic acid;docosane
CID 158450687

Frequently Asked Questions

What is the IUPAC name of 6-decoxysulfonyloxyhexanoic acid?
The IUPAC name of 6-decoxysulfonyloxyhexanoic acid (CID 87732084) is 6-decoxysulfonyloxyhexanoic acid.
What is the SMILES notation for 6-decoxysulfonyloxyhexanoic acid?
The canonical SMILES for 6-decoxysulfonyloxyhexanoic acid is CCCCCCCCCCOS(=O)(=O)OCCCCCC(=O)O.
What is the InChIKey of 6-decoxysulfonyloxyhexanoic acid?
The InChIKey is WTNQHOJPBCMJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O6S/c1-2-3-4-5-6-7-8-11-14-21-23(19,20)22-15-12-9-10-13-16(17)18/h2-15H2,1H3,(H,17,18).
What are the key properties of 6-decoxysulfonyloxyhexanoic acid?
6-decoxysulfonyloxyhexanoic acid has a molecular weight of 352.49 g/mol, XLogP of 4.05, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-decoxysulfonyloxyhexanoic acid is sourced from PubChem (CID 87732084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).