hexoxysulfonyl phenyl sulfate

C12H18O7S2 — CID 174405127

IUPAChexoxysulfonyl phenyl sulfate
SMILESCCCCCCOS(=O)(=O)OS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C12H18O7S2/c1-2-3-4-8-11-17-20(13,14)19-21(15,16)18-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
InChIKeyBQDIOXMBZRCNQJ-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.17
Rot. Bonds10

About hexoxysulfonyl phenyl sulfate

hexoxysulfonyl phenyl sulfate (PubChem CID 174405127) has the molecular formula C12H18O7S2 and a molecular weight of 338.40 g/mol. Its IUPAC name is hexoxysulfonyl phenyl sulfate.

Molecular Properties

Compound Namehexoxysulfonyl phenyl sulfate
PubChem CID174405127
Molecular FormulaC12H18O7S2
Molecular Weight338.40 g/mol
Exact Mass338.05
IUPAC Namehexoxysulfonyl phenyl sulfate
SMILESCCCCCCOS(=O)(=O)OS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C12H18O7S2/c1-2-3-4-8-11-17-20(13,14)19-21(15,16)18-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
InChIKeyBQDIOXMBZRCNQJ-UHFFFAOYSA-N
XLogP2.17
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dodecyl phenyl sulfate
CID 14931957
phenyl undecyl sulfate
CID 154488683
sodium;dodecyl phenyl sulfate;hydride
CID 173077040
dodecoxysulfonyl benzenesulfonate
CID 174523109
nonyl 2-phenoxyethoxy sulfate
CID 158912103
benzyl tridecyl sulfate
CID 169195796
CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
ditetracosyl sulfate
CID 101286725

Frequently Asked Questions

What is the IUPAC name of hexoxysulfonyl phenyl sulfate?
The IUPAC name of hexoxysulfonyl phenyl sulfate (CID 174405127) is hexoxysulfonyl phenyl sulfate.
What is the SMILES notation for hexoxysulfonyl phenyl sulfate?
The canonical SMILES for hexoxysulfonyl phenyl sulfate is CCCCCCOS(=O)(=O)OS(=O)(=O)Oc1ccccc1.
What is the InChIKey of hexoxysulfonyl phenyl sulfate?
The InChIKey is BQDIOXMBZRCNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O7S2/c1-2-3-4-8-11-17-20(13,14)19-21(15,16)18-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3.
What are the key properties of hexoxysulfonyl phenyl sulfate?
hexoxysulfonyl phenyl sulfate has a molecular weight of 338.40 g/mol, XLogP of 2.17, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexoxysulfonyl phenyl sulfate is sourced from PubChem (CID 174405127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).