2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenoxy]benzenesulfonate

C21H23F4O4S- — CID 140660561

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenoxy]benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(C(C)C)c1
InChIInChI=1S/C21H24F4O4S/c1-9(2)12-7-13(10(3)4)19(14(8-12)11(5)6)29-20-15(22)17(24)21(30(26,27)28)18(25)16(20)23/h7-11H,1-6H3,(H,26,27,28)/p-1
InChIKeyZGJAWDJOIMITAN-UHFFFAOYSA-M
MW447.47 g/mol
LogP6.31
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenoxy]benzenesulfonate

2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenoxy]benzenesulfonate (PubChem CID 140660561) has the molecular formula C21H23F4O4S- and a molecular weight of 447.47 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenoxy]benzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenoxy]benzenesulfonate
PubChem CID140660561
Molecular FormulaC21H23F4O4S-
Molecular Weight447.47 g/mol
Exact Mass447.13
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenoxy]benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(C(C)C)c1
InChIInChI=1S/C21H24F4O4S/c1-9(2)12-7-13(10(3)4)19(14(8-12)11(5)6)29-20-15(22)17(24)21(30(26,27)28)18(25)16(20)23/h7-11H,1-6H3,(H,26,27,28)/p-1
InChIKeyZGJAWDJOIMITAN-UHFFFAOYSA-M
XLogP6.31
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.47
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Methanesulfonic acid, 1,1,1-trifluoro-, 4'-ethoxy-2',3,3'-trifluoro(1,1'-biphenyl)-2-yl ester
CID 118458343
2-Fluoro[1,1'-biphenyl]-4-yl 4-methoxybenzenesulfonate
CID 2767822
Syn-15-tert-butyl-18-methoxy-5,6,7,9-tetrafluoro-2,11-dithia(3.3)metacyclophane 2,2,11,11-tetraoxide
CID 14338987
[2-(3-Ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-butoxybenzenesulfonate
CID 18625065
5-(4-Fluorophenyl)-4-benzyloxy-2-mesyloxyethylbenzene
CID 23501804
[4-(3-Fluoro-4-phenylmethoxyphenyl)-2-methylphenyl] trifluoromethanesulfonate
CID 23539030
3-[4-(2,4-Dimethylphenoxy)-2,6-difluorophenyl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonyl chloride
CID 57751309
Sodium 3-[4-(2,4-dimethylphenoxy)-2,6-difluorophenyl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 57751339
3-[4-(2,4-Dimethylphenoxy)-2,6-difluorophenyl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 57751340
3-[4-(2,4-Dimethylphenoxy)-2,6-difluorophenyl]sulfanyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonyl chloride
CID 57751415
Sodium 3-[4-(2,4-dimethylphenoxy)-2,6-difluorophenyl]sulfanyl-1,1,2,2,3,3-hexafluoropropane-1-sulfinate
CID 57751433
3-[4-(2,4-Dimethylphenoxy)-2,6-difluorophenyl]sulfanyl-1,1,2,2,3,3-hexafluoropropane-1-sulfinic acid
CID 57751434

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenoxy]benzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenoxy]benzenesulfonate (CID 140660561) is 2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenoxy]benzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenoxy]benzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenoxy]benzenesulfonate is CC(C)c1cc(C(C)C)c(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(C(C)C)c1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenoxy]benzenesulfonate?
The InChIKey is ZGJAWDJOIMITAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24F4O4S/c1-9(2)12-7-13(10(3)4)19(14(8-12)11(5)6)29-20-15(22)17(24)21(30(26,27)28)18(25)16(20)23/h7-11H,1-6H3,(H,26,27,28)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenoxy]benzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenoxy]benzenesulfonate has a molecular weight of 447.47 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenoxy]benzenesulfonate is sourced from PubChem (CID 140660561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).