[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-(5-sulfinooxynaphthalen-1-yl)naphthalene-1-carboxylate

C26H18F6O6S — CID 121444742

IUPAC[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-(5-sulfinooxynaphthalen-1-yl)naphthalene-1-carboxylate
SMILESO=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1ccc(-c2cccc3c(OS(=O)O)cccc23)c2ccccc12
InChIInChI=1S/C26H18F6O6S/c27-25(28,29)24(34,26(30,31)32)13-14-37-23(33)21-12-11-19(15-5-1-2-6-18(15)21)16-7-3-9-20-17(16)8-4-10-22(20)38-39(35)36/h1-12,34H,13-14H2,(H,35,36)
InChIKeyIUKFYVCNGFBSEB-UHFFFAOYSA-N
MW572.48 g/mol
LogP6.58
Rot. Bonds7

About [4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-(5-sulfinooxynaphthalen-1-yl)naphthalene-1-carboxylate

[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-(5-sulfinooxynaphthalen-1-yl)naphthalene-1-carboxylate (PubChem CID 121444742) has the molecular formula C26H18F6O6S and a molecular weight of 572.48 g/mol. Its IUPAC name is [4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-(5-sulfinooxynaphthalen-1-yl)naphthalene-1-carboxylate.

Molecular Properties

Compound Name[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-(5-sulfinooxynaphthalen-1-yl)naphthalene-1-carboxylate
PubChem CID121444742
Molecular FormulaC26H18F6O6S
Molecular Weight572.48 g/mol
Exact Mass572.07
IUPAC Name[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-(5-sulfinooxynaphthalen-1-yl)naphthalene-1-carboxylate
SMILESO=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1ccc(-c2cccc3c(OS(=O)O)cccc23)c2ccccc12
InChIInChI=1S/C26H18F6O6S/c27-25(28,29)24(34,26(30,31)32)13-14-37-23(33)21-12-11-19(15-5-1-2-6-18(15)21)16-7-3-9-20-17(16)8-4-10-22(20)38-39(35)36/h1-12,34H,13-14H2,(H,35,36)
InChIKeyIUKFYVCNGFBSEB-UHFFFAOYSA-N
XLogP6.58
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.48
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,9-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]pyrene-1-sulfonic acid
CID 121447822
7-(4-sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonate
CID 140782589
dipropyl naphthalene-1,4-dicarboxylate
CID 139070160
(5-iodonaphthalen-1-yl) hydrogen sulfite
CID 174380050
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-methoxybenzoate
CID 100922443
[4-[5-(2,2-difluoro-2-sulfoethoxy)carbonylnaphthalen-1-yl]oxyphenyl]-diphenylsulfanium
CID 154594642
3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1,5-disulfonic acid
CID 121444694
3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonic acid
CID 121444714
[2-(2-methoxyphenyl)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596344
magnesium;hydride;naphthalen-1-yl sulfite
CID 174653300
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonyl)benzoate
CID 162489761
2-(2-iodobutanoyloxy)ethyl 5-hydroxynaphthalene-1-carboxylate
CID 137452799

Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-(5-sulfinooxynaphthalen-1-yl)naphthalene-1-carboxylate?
The IUPAC name of [4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-(5-sulfinooxynaphthalen-1-yl)naphthalene-1-carboxylate (CID 121444742) is [4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-(5-sulfinooxynaphthalen-1-yl)naphthalene-1-carboxylate.
What is the SMILES notation for [4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-(5-sulfinooxynaphthalen-1-yl)naphthalene-1-carboxylate?
The canonical SMILES for [4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-(5-sulfinooxynaphthalen-1-yl)naphthalene-1-carboxylate is O=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1ccc(-c2cccc3c(OS(=O)O)cccc23)c2ccccc12.
What is the InChIKey of [4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-(5-sulfinooxynaphthalen-1-yl)naphthalene-1-carboxylate?
The InChIKey is IUKFYVCNGFBSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F6O6S/c27-25(28,29)24(34,26(30,31)32)13-14-37-23(33)21-12-11-19(15-5-1-2-6-18(15)21)16-7-3-9-20-17(16)8-4-10-22(20)38-39(35)36/h1-12,34H,13-14H2,(H,35,36).
What are the key properties of [4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-(5-sulfinooxynaphthalen-1-yl)naphthalene-1-carboxylate?
[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-(5-sulfinooxynaphthalen-1-yl)naphthalene-1-carboxylate has a molecular weight of 572.48 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 4-(5-sulfinooxynaphthalen-1-yl)naphthalene-1-carboxylate is sourced from PubChem (CID 121444742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).