[4-(4-methoxyphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C17H11F9O4S — CID 10624617

IUPAC[4-(4-methoxyphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1ccc(-c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H11F9O4S/c1-29-12-6-2-10(3-7-12)11-4-8-13(9-5-11)30-31(27,28)17(25,26)15(20,21)14(18,19)16(22,23)24/h2-9H,1H3
InChIKeyBUUOYUOROMFOKW-UHFFFAOYSA-N
MW482.32 g/mol
LogP5.50
Rot. Bonds7

About [4-(4-methoxyphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[4-(4-methoxyphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 10624617) has the molecular formula C17H11F9O4S and a molecular weight of 482.32 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID10624617
Molecular FormulaC17H11F9O4S
Molecular Weight482.32 g/mol
Exact Mass482.02
IUPAC Name[4-(4-methoxyphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1ccc(-c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H11F9O4S/c1-29-12-6-2-10(3-7-12)11-4-8-13(9-5-11)30-31(27,28)17(25,26)15(20,21)14(18,19)16(22,23)24/h2-9H,1H3
InChIKeyBUUOYUOROMFOKW-UHFFFAOYSA-N
XLogP5.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.32
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-(4-methoxyphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

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Related Compounds

4-Methoxybiphenyl
CID 11943
1,1'-Biphenyl, 4,4'-dimethoxy-
CID 16484
3,4-Bis(4-methoxyphenyl)hexane
CID 8541
4,4'-Dimethoxythiobenzophenone
CID 70394
4-[2-(3-Fluoro-4-methoxy-phenyl)-cyclopent-1-enyl]-benzenesulfonamide
CID 10269175
4-[4,5-Difluoro-2-(3-fluoro-4-methoxyphenyl)phenyl]benzenesulfonamide
CID 10385880
7-(4-Benzyloxy-phenyl)-heptanesulfonyl fluoride
CID 25017344
7-(4-Benzyloxy-phenyl)-heptane-1-sulfonic acid methyl ester
CID 25017611
5-(4-Benzyloxy-phenyl)-pentanesulfonyl fluoride
CID 44128291
Methanesulfonic acid, 1,1,1-trifluoro-, 4'-ethoxy-2',3,3'-trifluoro(1,1'-biphenyl)-2-yl ester
CID 118458343
4-Biphenylyl Trifluoromethanesulfonate
CID 11077493
Cyanic acid, C,C'-((2,2,2-trifluoro-1-(trifluoromethyl)ethylidene)di-4,1-phenylene) ester
CID 14401887

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [4-(4-methoxyphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 10624617) is [4-(4-methoxyphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [4-(4-methoxyphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [4-(4-methoxyphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is COc1ccc(-c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is BUUOYUOROMFOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F9O4S/c1-29-12-6-2-10(3-7-12)11-4-8-13(9-5-11)30-31(27,28)17(25,26)15(20,21)14(18,19)16(22,23)24/h2-9H,1H3.
What are the key properties of [4-(4-methoxyphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[4-(4-methoxyphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 482.32 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 10624617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).