3,5-bis(2-adamantyloxycarbonyl)benzenesulfonic acid

C28H34O7S — CID 89394854

IUPAC3,5-bis(2-adamantyloxycarbonyl)benzenesulfonic acid
SMILESO=C(OC1C2CC3CC(C2)CC1C3)c1cc(C(=O)OC2C3CC4CC(C3)CC2C4)cc(S(=O)(=O)O)c1
InChIInChI=1S/C28H34O7S/c29-27(34-25-18-3-14-1-15(5-18)6-19(25)4-14)22-11-23(13-24(12-22)36(31,32)33)28(30)35-26-20-7-16-2-17(9-20)10-21(26)8-16/h11-21,25-26H,1-10H2,(H,31,32,33)
InChIKeyFRFSODFJGQVRPQ-UHFFFAOYSA-N
MW514.64 g/mol
LogP4.90
Rot. Bonds5

About 3,5-bis(2-adamantyloxycarbonyl)benzenesulfonic acid

3,5-bis(2-adamantyloxycarbonyl)benzenesulfonic acid (PubChem CID 89394854) has the molecular formula C28H34O7S and a molecular weight of 514.64 g/mol. Its IUPAC name is 3,5-bis(2-adamantyloxycarbonyl)benzenesulfonic acid.

Molecular Properties

Compound Name3,5-bis(2-adamantyloxycarbonyl)benzenesulfonic acid
PubChem CID89394854
Molecular FormulaC28H34O7S
Molecular Weight514.64 g/mol
Exact Mass514.20
IUPAC Name3,5-bis(2-adamantyloxycarbonyl)benzenesulfonic acid
SMILESO=C(OC1C2CC3CC(C2)CC1C3)c1cc(C(=O)OC2C3CC4CC(C3)CC2C4)cc(S(=O)(=O)O)c1
InChIInChI=1S/C28H34O7S/c29-27(34-25-18-3-14-1-15(5-18)6-19(25)4-14)22-11-23(13-24(12-22)36(31,32)33)28(30)35-26-20-7-16-2-17(9-20)10-21(26)8-16/h11-21,25-26H,1-10H2,(H,31,32,33)
InChIKeyFRFSODFJGQVRPQ-UHFFFAOYSA-N
XLogP4.90
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.64
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,5-Bis(tetradecyloxycarbonyl)benzenesulfinic acid
CID 15076628
Sodium 3,5-bis(tetradecyloxycarbonyl)benzenesulfinate
CID 22095732
Di-n-pentyl-5-sulfoisophthalate
CID 22263436
2-[3-(1-Adamantyloxycarbonyl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 118886331
3-[(3-Hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid
CID 121444684
3-[[3-(3-Hydroxy-3-methylbutoxy)carbonyl-1-adamantyl]methoxycarbonyl]-5-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid
CID 121444700
3-(1-Adamantylmethoxycarbonyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid
CID 121444737
3,5-Bis[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid
CID 121448030
3-[2,6-Dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylcyclohexyl]oxycarbonylbenzenesulfonic acid
CID 129089165
3-[4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid
CID 129089172
3-[2,6-Difluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid
CID 129089174
3-Propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid
CID 129089176

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(2-adamantyloxycarbonyl)benzenesulfonic acid?
The IUPAC name of 3,5-bis(2-adamantyloxycarbonyl)benzenesulfonic acid (CID 89394854) is 3,5-bis(2-adamantyloxycarbonyl)benzenesulfonic acid.
What is the SMILES notation for 3,5-bis(2-adamantyloxycarbonyl)benzenesulfonic acid?
The canonical SMILES for 3,5-bis(2-adamantyloxycarbonyl)benzenesulfonic acid is O=C(OC1C2CC3CC(C2)CC1C3)c1cc(C(=O)OC2C3CC4CC(C3)CC2C4)cc(S(=O)(=O)O)c1.
What is the InChIKey of 3,5-bis(2-adamantyloxycarbonyl)benzenesulfonic acid?
The InChIKey is FRFSODFJGQVRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O7S/c29-27(34-25-18-3-14-1-15(5-18)6-19(25)4-14)22-11-23(13-24(12-22)36(31,32)33)28(30)35-26-20-7-16-2-17(9-20)10-21(26)8-16/h11-21,25-26H,1-10H2,(H,31,32,33).
What are the key properties of 3,5-bis(2-adamantyloxycarbonyl)benzenesulfonic acid?
3,5-bis(2-adamantyloxycarbonyl)benzenesulfonic acid has a molecular weight of 514.64 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(2-adamantyloxycarbonyl)benzenesulfonic acid is sourced from PubChem (CID 89394854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).