2-fluoro-4-pentadecylbenzenesulfonic acid

C21H35FO3S — CID 87359699

IUPAC2-fluoro-4-pentadecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)c(F)c1
InChIInChI=1S/C21H35FO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-17-21(20(22)18-19)26(23,24)25/h16-18H,2-15H2,1H3,(H,23,24,25)
InChIKeyLCOKACJTTQEUBH-UHFFFAOYSA-N
MW386.57 g/mol
LogP6.71
Rot. Bonds15

About 2-fluoro-4-pentadecylbenzenesulfonic acid

2-fluoro-4-pentadecylbenzenesulfonic acid (PubChem CID 87359699) has the molecular formula C21H35FO3S and a molecular weight of 386.57 g/mol. Its IUPAC name is 2-fluoro-4-pentadecylbenzenesulfonic acid.

Molecular Properties

Compound Name2-fluoro-4-pentadecylbenzenesulfonic acid
PubChem CID87359699
Molecular FormulaC21H35FO3S
Molecular Weight386.57 g/mol
Exact Mass386.23
IUPAC Name2-fluoro-4-pentadecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)c(F)c1
InChIInChI=1S/C21H35FO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-17-21(20(22)18-19)26(23,24)25/h16-18H,2-15H2,1H3,(H,23,24,25)
InChIKeyLCOKACJTTQEUBH-UHFFFAOYSA-N
XLogP6.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.57
LogP ≤ 56.71
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

2-acetyl-4-dodecylbenzenesulfonic acid
CID 87622601
3,7-di(tetradecyl)naphthalene-1-sulfonic acid
CID 101319195
5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid
CID 91030401
2-fluoro-4-nonylbenzoic acid
CID 57292315
3,6-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319649
3,7-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319819
2-(4-hydroxyphenoxy)-4-nonylbenzenesulfonic acid
CID 101294205
4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine
CID 159295990
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
4-octatriacontylbenzenesulfonic acid
CID 101306527
6-pentylnaphthalene-1-sulfonic acid
CID 101315005

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-pentadecylbenzenesulfonic acid?
The IUPAC name of 2-fluoro-4-pentadecylbenzenesulfonic acid (CID 87359699) is 2-fluoro-4-pentadecylbenzenesulfonic acid.
What is the SMILES notation for 2-fluoro-4-pentadecylbenzenesulfonic acid?
The canonical SMILES for 2-fluoro-4-pentadecylbenzenesulfonic acid is CCCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-pentadecylbenzenesulfonic acid?
The InChIKey is LCOKACJTTQEUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-17-21(20(22)18-19)26(23,24)25/h16-18H,2-15H2,1H3,(H,23,24,25).
What are the key properties of 2-fluoro-4-pentadecylbenzenesulfonic acid?
2-fluoro-4-pentadecylbenzenesulfonic acid has a molecular weight of 386.57 g/mol, XLogP of 6.71, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-pentadecylbenzenesulfonic acid is sourced from PubChem (CID 87359699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).