7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate

C20H26O6S2 — CID 89440776

IUPAC7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate
SMILESCC(CCCCC(C)OS(=O)(=O)c1ccccc1)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H26O6S2/c1-17(25-27(21,22)19-13-5-3-6-14-19)11-9-10-12-18(2)26-28(23,24)20-15-7-4-8-16-20/h3-8,13-18H,9-12H2,1-2H3
InChIKeyPCBSEMARFXYNCQ-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.13
Rot. Bonds11

About 7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate

7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate (PubChem CID 89440776) has the molecular formula C20H26O6S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate.

Molecular Properties

Compound Name7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate
PubChem CID89440776
Molecular FormulaC20H26O6S2
Molecular Weight426.56 g/mol
Exact Mass426.12
IUPAC Name7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate
SMILESCC(CCCCC(C)OS(=O)(=O)c1ccccc1)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H26O6S2/c1-17(25-27(21,22)19-13-5-3-6-14-19)11-9-10-12-18(2)26-28(23,24)20-15-7-4-8-16-20/h3-8,13-18H,9-12H2,1-2H3
InChIKeyPCBSEMARFXYNCQ-UHFFFAOYSA-N
XLogP4.13
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

nonadecan-2-yl benzenesulfonate
CID 140728103
CID 57376593
CID 57376593
pentan-2-yl benzenesulfonate
CID 89440209
5-iodohexan-2-yl benzenesulfonate
CID 11057676
[(2S)-4-(benzenesulfonyl)butan-2-yl] 4-methylbenzenesulfonate
CID 10690392
[(2R)-4-methylpent-4-en-2-yl] benzenesulfonate
CID 175398336
decan-5-yl benzenesulfonate
CID 174435902
4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
CID 89440686
[3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate
CID 89440454
[(2S)-oct-7-en-2-yl] 4-methylbenzenesulfonate
CID 90399722
oct-7-en-2-yl 4-methylbenzenesulfonate
CID 123961588
CID 158715542
CID 158715542

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate?
The IUPAC name of 7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate (CID 89440776) is 7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate.
What is the SMILES notation for 7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate?
The canonical SMILES for 7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate is CC(CCCCC(C)OS(=O)(=O)c1ccccc1)OS(=O)(=O)c1ccccc1.
What is the InChIKey of 7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate?
The InChIKey is PCBSEMARFXYNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6S2/c1-17(25-27(21,22)19-13-5-3-6-14-19)11-9-10-12-18(2)26-28(23,24)20-15-7-4-8-16-20/h3-8,13-18H,9-12H2,1-2H3.
What are the key properties of 7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate?
7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate has a molecular weight of 426.56 g/mol, XLogP of 4.13, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate is sourced from PubChem (CID 89440776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).