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

C20H25F3O8S — CID 129089176

IUPAC3-propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid
SMILESCCCOC(=O)c1cc(C(=O)OC2CCC(C(C)(O)C(F)(F)F)CC2)cc(S(=O)(=O)O)c1
InChIInChI=1S/C20H25F3O8S/c1-3-8-30-17(24)12-9-13(11-16(10-12)32(27,28)29)18(25)31-15-6-4-14(5-7-15)19(2,26)20(21,22)23/h9-11,14-15,26H,3-8H2,1-2H3,(H,27,28,29)
InChIKeyVKNRSMXQBLUJDP-UHFFFAOYSA-N
MW482.47 g/mol
LogP3.53
Rot. Bonds7

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

3-propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid (PubChem CID 129089176) has the molecular formula C20H25F3O8S and a molecular weight of 482.47 g/mol. Its IUPAC name is 3-propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid.

Molecular Properties

Compound Name3-propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid
PubChem CID129089176
Molecular FormulaC20H25F3O8S
Molecular Weight482.47 g/mol
Exact Mass482.12
IUPAC Name3-propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid
SMILESCCCOC(=O)c1cc(C(=O)OC2CCC(C(C)(O)C(F)(F)F)CC2)cc(S(=O)(=O)O)c1
InChIInChI=1S/C20H25F3O8S/c1-3-8-30-17(24)12-9-13(11-16(10-12)32(27,28)29)18(25)31-15-6-4-14(5-7-15)19(2,26)20(21,22)23/h9-11,14-15,26H,3-8H2,1-2H3,(H,27,28,29)
InChIKeyVKNRSMXQBLUJDP-UHFFFAOYSA-N
XLogP3.53
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 53.53
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-propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid?
The IUPAC name of 3-propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid (CID 129089176) is 3-propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid.
What is the SMILES notation for 3-propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid?
The canonical SMILES for 3-propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid is CCCOC(=O)c1cc(C(=O)OC2CCC(C(C)(O)C(F)(F)F)CC2)cc(S(=O)(=O)O)c1.
What is the InChIKey of 3-propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid?
The InChIKey is VKNRSMXQBLUJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3O8S/c1-3-8-30-17(24)12-9-13(11-16(10-12)32(27,28)29)18(25)31-15-6-4-14(5-7-15)19(2,26)20(21,22)23/h9-11,14-15,26H,3-8H2,1-2H3,(H,27,28,29).
What are the key properties of 3-propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid?
3-propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid has a molecular weight of 482.47 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid is sourced from PubChem (CID 129089176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).