(2-dodecylsulfonylphenoxy) benzenesulfonate

C24H34O6S2 — CID 86758521

IUPAC(2-dodecylsulfonylphenoxy) benzenesulfonate
SMILESCCCCCCCCCCCCS(=O)(=O)c1ccccc1OOS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H34O6S2/c1-2-3-4-5-6-7-8-9-10-16-21-31(25,26)24-20-15-14-19-23(24)29-30-32(27,28)22-17-12-11-13-18-22/h11-15,17-20H,2-10,16,21H2,1H3
InChIKeyKDFYRMKLNARYJA-UHFFFAOYSA-N
MW482.66 g/mol
LogP6.08
Rot. Bonds16

About (2-dodecylsulfonylphenoxy) benzenesulfonate

(2-dodecylsulfonylphenoxy) benzenesulfonate (PubChem CID 86758521) has the molecular formula C24H34O6S2 and a molecular weight of 482.66 g/mol. Its IUPAC name is (2-dodecylsulfonylphenoxy) benzenesulfonate.

Molecular Properties

Compound Name(2-dodecylsulfonylphenoxy) benzenesulfonate
PubChem CID86758521
Molecular FormulaC24H34O6S2
Molecular Weight482.66 g/mol
Exact Mass482.18
IUPAC Name(2-dodecylsulfonylphenoxy) benzenesulfonate
SMILESCCCCCCCCCCCCS(=O)(=O)c1ccccc1OOS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H34O6S2/c1-2-3-4-5-6-7-8-9-10-16-21-31(25,26)24-20-15-14-19-23(24)29-30-32(27,28)22-17-12-11-13-18-22/h11-15,17-20H,2-10,16,21H2,1H3
InChIKeyKDFYRMKLNARYJA-UHFFFAOYSA-N
XLogP6.08
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

dodecyl 4-(benzenesulfonylperoxy)benzenesulfonate
CID 156861570
2-dodecylsulfonylaniline
CID 19779074
1-pentylsulfonyl-2-phenylbenzene
CID 69120120
1-ethylsulfonyl-2-pentoxybenzene;pentane
CID 174761718
CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
CID 172802375
CID 172802375
azane;tetradecyl benzenesulfonate
CID 87099151
1-hexylsulfonyl-4-phenylbenzene
CID 69120078

Frequently Asked Questions

What is the IUPAC name of (2-dodecylsulfonylphenoxy) benzenesulfonate?
The IUPAC name of (2-dodecylsulfonylphenoxy) benzenesulfonate (CID 86758521) is (2-dodecylsulfonylphenoxy) benzenesulfonate.
What is the SMILES notation for (2-dodecylsulfonylphenoxy) benzenesulfonate?
The canonical SMILES for (2-dodecylsulfonylphenoxy) benzenesulfonate is CCCCCCCCCCCCS(=O)(=O)c1ccccc1OOS(=O)(=O)c1ccccc1.
What is the InChIKey of (2-dodecylsulfonylphenoxy) benzenesulfonate?
The InChIKey is KDFYRMKLNARYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O6S2/c1-2-3-4-5-6-7-8-9-10-16-21-31(25,26)24-20-15-14-19-23(24)29-30-32(27,28)22-17-12-11-13-18-22/h11-15,17-20H,2-10,16,21H2,1H3.
What are the key properties of (2-dodecylsulfonylphenoxy) benzenesulfonate?
(2-dodecylsulfonylphenoxy) benzenesulfonate has a molecular weight of 482.66 g/mol, XLogP of 6.08, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-dodecylsulfonylphenoxy) benzenesulfonate is sourced from PubChem (CID 86758521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).