3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid

C28H35F3O8S — CID 129089177

IUPAC3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid
SMILESCC(O)(C1CCC(OC(=O)c2cc(C(=O)OCC34CC5CC(CC(C5)C3)C4)cc(S(=O)(=O)O)c2)CC1)C(F)(F)F
InChIInChI=1S/C28H35F3O8S/c1-26(34,28(29,30)31)21-2-4-22(5-3-21)39-25(33)20-9-19(10-23(11-20)40(35,36)37)24(32)38-15-27-12-16-6-17(13-27)8-18(7-16)14-27/h9-11,16-18,21-22,34H,2-8,12-15H2,1H3,(H,35,36,37)
InChIKeyRTKAHCOXPRQWOI-UHFFFAOYSA-N
MW588.64 g/mol
LogP5.34
Rot. Bonds7

About 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid

3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid (PubChem CID 129089177) has the molecular formula C28H35F3O8S and a molecular weight of 588.64 g/mol. Its IUPAC name is 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid
PubChem CID129089177
Molecular FormulaC28H35F3O8S
Molecular Weight588.64 g/mol
Exact Mass588.20
IUPAC Name3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid
SMILESCC(O)(C1CCC(OC(=O)c2cc(C(=O)OCC34CC5CC(CC(C5)C3)C4)cc(S(=O)(=O)O)c2)CC1)C(F)(F)F
InChIInChI=1S/C28H35F3O8S/c1-26(34,28(29,30)31)21-2-4-22(5-3-21)39-25(33)20-9-19(10-23(11-20)40(35,36)37)24(32)38-15-27-12-16-6-17(13-27)8-18(7-16)14-27/h9-11,16-18,21-22,34H,2-8,12-15H2,1H3,(H,35,36,37)
InChIKeyRTKAHCOXPRQWOI-UHFFFAOYSA-N
XLogP5.34
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.64
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid?
The IUPAC name of 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid (CID 129089177) is 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid.
What is the SMILES notation for 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid?
The canonical SMILES for 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid is CC(O)(C1CCC(OC(=O)c2cc(C(=O)OCC34CC5CC(CC(C5)C3)C4)cc(S(=O)(=O)O)c2)CC1)C(F)(F)F.
What is the InChIKey of 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid?
The InChIKey is RTKAHCOXPRQWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3O8S/c1-26(34,28(29,30)31)21-2-4-22(5-3-21)39-25(33)20-9-19(10-23(11-20)40(35,36)37)24(32)38-15-27-12-16-6-17(13-27)8-18(7-16)14-27/h9-11,16-18,21-22,34H,2-8,12-15H2,1H3,(H,35,36,37).
What are the key properties of 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid?
3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid has a molecular weight of 588.64 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid is sourced from PubChem (CID 129089177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).