2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenoxy)benzenesulfonate

C27H29F4O4S- — CID 176603675

IUPAC2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenoxy)benzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(Oc2c(C3CCCC3)cc(C3CCCC3)cc2C2CCCC2)c(F)c1F
InChIInChI=1S/C27H30F4O4S/c28-21-23(30)27(36(32,33)34)24(31)22(29)26(21)35-25-19(16-9-3-4-10-16)13-18(15-7-1-2-8-15)14-20(25)17-11-5-6-12-17/h13-17H,1-12H2,(H,32,33,34)/p-1
InChIKeyBRYVTTJGESIVED-UHFFFAOYSA-M
MW525.58 g/mol
LogP7.91
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenoxy)benzenesulfonate

2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenoxy)benzenesulfonate (PubChem CID 176603675) has the molecular formula C27H29F4O4S- and a molecular weight of 525.58 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenoxy)benzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenoxy)benzenesulfonate
PubChem CID176603675
Molecular FormulaC27H29F4O4S-
Molecular Weight525.58 g/mol
Exact Mass525.17
IUPAC Name2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenoxy)benzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(Oc2c(C3CCCC3)cc(C3CCCC3)cc2C2CCCC2)c(F)c1F
InChIInChI=1S/C27H30F4O4S/c28-21-23(30)27(36(32,33)34)24(31)22(29)26(21)35-25-19(16-9-3-4-10-16)13-18(15-7-1-2-8-15)14-20(25)17-11-5-6-12-17/h13-17H,1-12H2,(H,32,33,34)/p-1
InChIKeyBRYVTTJGESIVED-UHFFFAOYSA-M
XLogP7.91
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 57.91
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

4-[2-(4-Butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364054
4-[2-(4-Butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58364055
4-[(4-Butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate
CID 59409221
4-(2-Cyclohexylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 89752602
2,3,5,6-Tetrafluoro-4-[4-fluoro-2,6-di(propan-2-yl)phenoxy]benzenesulfonic acid
CID 89752603
2,3,6-Trifluoro-5-[2,4,6-tri(propan-2-yl)phenoxy]benzenesulfonic acid
CID 89752604
2,3,5,6-Tetrafluoro-4-[2,4,6-tri(propan-2-yl)phenoxy]benzenesulfonic acid
CID 89752606
2,3,5,6-Tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonic acid
CID 89752610
4-(2,6-Ditert-butyl-4-methylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 89752614
4-(2,6-Ditert-butylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 89752615
4-[2,6-Di(propan-2-yl)-4-propan-2-yloxyphenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 89752621
2,3,5,6-Tetrafluoro-4-(4-phenylphenoxy)benzenesulfonic acid
CID 89752622

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenoxy)benzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenoxy)benzenesulfonate (CID 176603675) is 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenoxy)benzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenoxy)benzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenoxy)benzenesulfonate is O=S(=O)([O-])c1c(F)c(F)c(Oc2c(C3CCCC3)cc(C3CCCC3)cc2C2CCCC2)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenoxy)benzenesulfonate?
The InChIKey is BRYVTTJGESIVED-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H30F4O4S/c28-21-23(30)27(36(32,33)34)24(31)22(29)26(21)35-25-19(16-9-3-4-10-16)13-18(15-7-1-2-8-15)14-20(25)17-11-5-6-12-17/h13-17H,1-12H2,(H,32,33,34)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenoxy)benzenesulfonate?
2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopentylphenoxy)benzenesulfonate has a molecular weight of 525.58 g/mol, XLogP of 7.91, 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-tricyclopentylphenoxy)benzenesulfonate is sourced from PubChem (CID 176603675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).