3,3,3-trifluoro-2-[3-[(2,3,5-trimethylphenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonic acid

C25H31F3O7S — CID 159248268

IUPAC3,3,3-trifluoro-2-[3-[(2,3,5-trimethylphenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonic acid
SMILESCc1cc(C)c(C)c(COC(=O)C23CC4CC(C2)CC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)(C4)C3)c1
InChIInChI=1S/C25H31F3O7S/c1-14-4-15(2)16(3)19(5-14)11-34-21(29)23-7-17-6-18(8-23)10-24(9-17,13-23)22(30)35-20(25(26,27)28)12-36(31,32)33/h4-5,17-18,20H,6-13H2,1-3H3,(H,31,32,33)
InChIKeyOWFWNIGDPTVZNC-UHFFFAOYSA-N
MW532.58 g/mol
LogP4.60
Rot. Bonds7

About 3,3,3-trifluoro-2-[3-[(2,3,5-trimethylphenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-[3-[(2,3,5-trimethylphenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 159248268) has the molecular formula C25H31F3O7S and a molecular weight of 532.58 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[3-[(2,3,5-trimethylphenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[3-[(2,3,5-trimethylphenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonic acid
PubChem CID159248268
Molecular FormulaC25H31F3O7S
Molecular Weight532.58 g/mol
Exact Mass532.17
IUPAC Name3,3,3-trifluoro-2-[3-[(2,3,5-trimethylphenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonic acid
SMILESCc1cc(C)c(C)c(COC(=O)C23CC4CC(C2)CC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)(C4)C3)c1
InChIInChI=1S/C25H31F3O7S/c1-14-4-15(2)16(3)19(5-14)11-34-21(29)23-7-17-6-18(8-23)10-24(9-17,13-23)22(30)35-20(25(26,27)28)12-36(31,32)33/h4-5,17-18,20H,6-13H2,1-3H3,(H,31,32,33)
InChIKeyOWFWNIGDPTVZNC-UHFFFAOYSA-N
XLogP4.60
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 54.60
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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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[3-[(2,3,5-trimethylphenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[3-[(2,3,5-trimethylphenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonic acid (CID 159248268) is 3,3,3-trifluoro-2-[3-[(2,3,5-trimethylphenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[3-[(2,3,5-trimethylphenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[3-[(2,3,5-trimethylphenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonic acid is Cc1cc(C)c(C)c(COC(=O)C23CC4CC(C2)CC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)(C4)C3)c1.
What is the InChIKey of 3,3,3-trifluoro-2-[3-[(2,3,5-trimethylphenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonic acid?
The InChIKey is OWFWNIGDPTVZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3O7S/c1-14-4-15(2)16(3)19(5-14)11-34-21(29)23-7-17-6-18(8-23)10-24(9-17,13-23)22(30)35-20(25(26,27)28)12-36(31,32)33/h4-5,17-18,20H,6-13H2,1-3H3,(H,31,32,33).
What are the key properties of 3,3,3-trifluoro-2-[3-[(2,3,5-trimethylphenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-[3-[(2,3,5-trimethylphenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 532.58 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[3-[(2,3,5-trimethylphenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 159248268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).