[3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate

C18H22O6S2 — CID 89440454

IUPAC[3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate
SMILESCC(C)C(OS(=O)(=O)c1ccccc1)C(C)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H22O6S2/c1-14(2)18(24-26(21,22)17-12-8-5-9-13-17)15(3)23-25(19,20)16-10-6-4-7-11-16/h4-15,18H,1-3H3
InChIKeyNHCDDDRAXNLXFN-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.21
Rot. Bonds8

About [3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate

[3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate (PubChem CID 89440454) has the molecular formula C18H22O6S2 and a molecular weight of 398.50 g/mol. Its IUPAC name is [3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate.

Molecular Properties

Compound Name[3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate
PubChem CID89440454
Molecular FormulaC18H22O6S2
Molecular Weight398.50 g/mol
Exact Mass398.09
IUPAC Name[3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate
SMILESCC(C)C(OS(=O)(=O)c1ccccc1)C(C)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H22O6S2/c1-14(2)18(24-26(21,22)17-12-8-5-9-13-17)15(3)23-25(19,20)16-10-6-4-7-11-16/h4-15,18H,1-3H3
InChIKeyNHCDDDRAXNLXFN-UHFFFAOYSA-N
XLogP3.21
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.21
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

(1-cyano-2-methylpropyl) benzenesulfonate
CID 121218806
4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
CID 89440686
7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate
CID 89440776
pentan-2-yl benzenesulfonate
CID 89440209
5-iodohexan-2-yl benzenesulfonate
CID 11057676
[(2R)-4-methylpent-4-en-2-yl] benzenesulfonate
CID 175398336
CID 57376593
CID 57376593
nonadecan-2-yl benzenesulfonate
CID 140728103
trimethylsilyl 2-(benzenesulfonyloxy)propanoate
CID 88550747
1-(1-ethenoxyethoxy)ethyl benzenesulfonate
CID 140539990
sodium sulfido benzenesulfonate
CID 58825267
3-(4-fluorophenyl)sulfonyloxybutan-2-yl 4-fluorobenzenesulfonate
CID 89440333

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate?
The IUPAC name of [3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate (CID 89440454) is [3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate.
What is the SMILES notation for [3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate?
The canonical SMILES for [3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate is CC(C)C(OS(=O)(=O)c1ccccc1)C(C)OS(=O)(=O)c1ccccc1.
What is the InChIKey of [3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate?
The InChIKey is NHCDDDRAXNLXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6S2/c1-14(2)18(24-26(21,22)17-12-8-5-9-13-17)15(3)23-25(19,20)16-10-6-4-7-11-16/h4-15,18H,1-3H3.
What are the key properties of [3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate?
[3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate has a molecular weight of 398.50 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate is sourced from PubChem (CID 89440454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).