[4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)oxysulfonyl]-3,3,4,4-tetrafluorobutyl] cyclohexanecarboxylate

C19H25F4NO7S — CID 123467642

IUPAC[4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)oxysulfonyl]-3,3,4,4-tetrafluorobutyl] cyclohexanecarboxylate
SMILESO=C(OCCC(F)(F)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)CCCC2)C1CCCCC1
InChIInChI=1S/C19H25F4NO7S/c20-18(21,10-11-30-17(27)12-6-2-1-3-7-12)19(22,23)32(28,29)31-24-15(25)13-8-4-5-9-14(13)16(24)26/h12,25-26H,1-11H2
InChIKeyDBFQKUIUHOHUET-UHFFFAOYSA-N
MW487.47 g/mol
LogP3.28
Rot. Bonds8

About [4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)oxysulfonyl]-3,3,4,4-tetrafluorobutyl] cyclohexanecarboxylate

[4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)oxysulfonyl]-3,3,4,4-tetrafluorobutyl] cyclohexanecarboxylate (PubChem CID 123467642) has the molecular formula C19H25F4NO7S and a molecular weight of 487.47 g/mol. Its IUPAC name is [4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)oxysulfonyl]-3,3,4,4-tetrafluorobutyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)oxysulfonyl]-3,3,4,4-tetrafluorobutyl] cyclohexanecarboxylate
PubChem CID123467642
Molecular FormulaC19H25F4NO7S
Molecular Weight487.47 g/mol
Exact Mass487.13
IUPAC Name[4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)oxysulfonyl]-3,3,4,4-tetrafluorobutyl] cyclohexanecarboxylate
SMILESO=C(OCCC(F)(F)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)CCCC2)C1CCCCC1
InChIInChI=1S/C19H25F4NO7S/c20-18(21,10-11-30-17(27)12-6-2-1-3-7-12)19(22,23)32(28,29)31-24-15(25)13-8-4-5-9-14(13)16(24)26/h12,25-26H,1-11H2
InChIKeyDBFQKUIUHOHUET-UHFFFAOYSA-N
XLogP3.28
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)oxysulfonyl]-3,3,4,4-tetrafluorobutyl] cyclohexanecarboxylate
CID 58445742
5-[4-(cyclohexanecarbonyloxy)-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonic acid
CID 176875263
(4,4-difluoro-3,3-dimethylpentyl) cyclohexanecarboxylate
CID 118696020
4-[2-(cyclohexanecarbonyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 156681674
2-(cyclohexanecarbonyloxy)ethanesulfonic acid
CID 59360397
2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 129070762
[4-(aminodisulfanyl)-3,4,4-trifluoro-3-methylbutyl] cyclohexanecarboxylate
CID 144560325
6-[2-(cyclohexanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate
CID 156681644
2-(2,2,2-trifluoroethylamino)ethyl cycloheptanecarboxylate
CID 67966979
sodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173100504
2-aminoethyl cyclohexanecarboxylate;hydrochloride
CID 67519694
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-oxocyclohexane-1-carboxylate
CID 101406587

Frequently Asked Questions

What is the IUPAC name of [4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)oxysulfonyl]-3,3,4,4-tetrafluorobutyl] cyclohexanecarboxylate?
The IUPAC name of [4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)oxysulfonyl]-3,3,4,4-tetrafluorobutyl] cyclohexanecarboxylate (CID 123467642) is [4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)oxysulfonyl]-3,3,4,4-tetrafluorobutyl] cyclohexanecarboxylate.
What is the SMILES notation for [4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)oxysulfonyl]-3,3,4,4-tetrafluorobutyl] cyclohexanecarboxylate?
The canonical SMILES for [4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)oxysulfonyl]-3,3,4,4-tetrafluorobutyl] cyclohexanecarboxylate is O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)CCCC2)C1CCCCC1.
What is the InChIKey of [4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)oxysulfonyl]-3,3,4,4-tetrafluorobutyl] cyclohexanecarboxylate?
The InChIKey is DBFQKUIUHOHUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F4NO7S/c20-18(21,10-11-30-17(27)12-6-2-1-3-7-12)19(22,23)32(28,29)31-24-15(25)13-8-4-5-9-14(13)16(24)26/h12,25-26H,1-11H2.
What are the key properties of [4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)oxysulfonyl]-3,3,4,4-tetrafluorobutyl] cyclohexanecarboxylate?
[4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)oxysulfonyl]-3,3,4,4-tetrafluorobutyl] cyclohexanecarboxylate has a molecular weight of 487.47 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)oxysulfonyl]-3,3,4,4-tetrafluorobutyl] cyclohexanecarboxylate is sourced from PubChem (CID 123467642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).