4-(3-fluoroundecyl)benzenesulfonic acid

C17H27FO3S — CID 88618424

IUPAC4-(3-fluoroundecyl)benzenesulfonic acid
SMILESCCCCCCCCC(F)CCc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H27FO3S/c1-2-3-4-5-6-7-8-16(18)12-9-15-10-13-17(14-11-15)22(19,20)21/h10-11,13-14,16H,2-9,12H2,1H3,(H,19,20,21)
InChIKeyHZRUTJOOPYACNH-UHFFFAOYSA-N
MW330.46 g/mol
LogP4.95
Rot. Bonds11

About 4-(3-fluoroundecyl)benzenesulfonic acid

4-(3-fluoroundecyl)benzenesulfonic acid (PubChem CID 88618424) has the molecular formula C17H27FO3S and a molecular weight of 330.46 g/mol. Its IUPAC name is 4-(3-fluoroundecyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(3-fluoroundecyl)benzenesulfonic acid
PubChem CID88618424
Molecular FormulaC17H27FO3S
Molecular Weight330.46 g/mol
Exact Mass330.17
IUPAC Name4-(3-fluoroundecyl)benzenesulfonic acid
SMILESCCCCCCCCC(F)CCc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H27FO3S/c1-2-3-4-5-6-7-8-16(18)12-9-15-10-13-17(14-11-15)22(19,20)21/h10-11,13-14,16H,2-9,12H2,1H3,(H,19,20,21)
InChIKeyHZRUTJOOPYACNH-UHFFFAOYSA-N
XLogP4.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
(2S)-2-fluorooctan-1-ol;4-methylbenzenesulfonic acid
CID 71352221
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid
CID 22053348
4-(2-methyltridecyl)benzenesulfonic acid
CID 101088277
4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine
CID 159295990
4-[(Z)-dodec-6-enyl]benzenesulfonic acid
CID 138394953
N-butylbutan-1-amine;4-dodecylbenzenesulfonic acid
CID 173355356
4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid
CID 169446924
4-[(heptadecylamino)methyl]benzenesulfonic acid
CID 23547340

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoroundecyl)benzenesulfonic acid?
The IUPAC name of 4-(3-fluoroundecyl)benzenesulfonic acid (CID 88618424) is 4-(3-fluoroundecyl)benzenesulfonic acid.
What is the SMILES notation for 4-(3-fluoroundecyl)benzenesulfonic acid?
The canonical SMILES for 4-(3-fluoroundecyl)benzenesulfonic acid is CCCCCCCCC(F)CCc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(3-fluoroundecyl)benzenesulfonic acid?
The InChIKey is HZRUTJOOPYACNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FO3S/c1-2-3-4-5-6-7-8-16(18)12-9-15-10-13-17(14-11-15)22(19,20)21/h10-11,13-14,16H,2-9,12H2,1H3,(H,19,20,21).
What are the key properties of 4-(3-fluoroundecyl)benzenesulfonic acid?
4-(3-fluoroundecyl)benzenesulfonic acid has a molecular weight of 330.46 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoroundecyl)benzenesulfonic acid is sourced from PubChem (CID 88618424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).