4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate

C18H22O6S2 — CID 89440686

IUPAC4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
SMILESCCC(OS(=O)(=O)c1ccccc1)C(CC)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H22O6S2/c1-3-17(23-25(19,20)15-11-7-5-8-12-15)18(4-2)24-26(21,22)16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3
InChIKeySGPLNHURBPNSTC-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.35
Rot. Bonds9

About 4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate

4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate (PubChem CID 89440686) has the molecular formula C18H22O6S2 and a molecular weight of 398.50 g/mol. Its IUPAC name is 4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate.

Molecular Properties

Compound Name4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
PubChem CID89440686
Molecular FormulaC18H22O6S2
Molecular Weight398.50 g/mol
Exact Mass398.09
IUPAC Name4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
SMILESCCC(OS(=O)(=O)c1ccccc1)C(CC)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H22O6S2/c1-3-17(23-25(19,20)15-11-7-5-8-12-15)18(4-2)24-26(21,22)16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3
InChIKeySGPLNHURBPNSTC-UHFFFAOYSA-N
XLogP3.35
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

pentan-2-yl benzenesulfonate
CID 89440209
heptan-3-yl benzenesulfonate
CID 89440387
[3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate
CID 89440454
7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate
CID 89440776
3-(3-methylphenyl)sulfonyloxypentan-2-yl 3-methylbenzenesulfonate
CID 89439653
[6-(benzenesulfonyloxy)-5-methyloctan-4-yl] benzoate
CID 90416600
CID 158715542
CID 158715542
decan-5-yl benzenesulfonate
CID 174435902
2-propan-2-yloxyethyl benzenesulfonate
CID 141202169
sodium sulfido benzenesulfonate
CID 58825267
CID 57376593
CID 57376593
nonadecan-2-yl benzenesulfonate
CID 140728103

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate?
The IUPAC name of 4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate (CID 89440686) is 4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate.
What is the SMILES notation for 4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate?
The canonical SMILES for 4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate is CCC(OS(=O)(=O)c1ccccc1)C(CC)OS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate?
The InChIKey is SGPLNHURBPNSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6S2/c1-3-17(23-25(19,20)15-11-7-5-8-12-15)18(4-2)24-26(21,22)16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3.
What are the key properties of 4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate?
4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate has a molecular weight of 398.50 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate is sourced from PubChem (CID 89440686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).