(2S)-2-fluorooctan-1-ol;4-methylbenzenesulfonic acid

C15H25FO4S — CID 71352221

IUPAC(2S)-2-fluorooctan-1-ol;4-methylbenzenesulfonic acid
SMILESCCCCCC[C@H](F)CO.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H17FO.C7H8O3S/c1-2-3-4-5-6-8(9)7-10;1-6-2-4-7(5-3-6)11(8,9)10/h8,10H,2-7H2,1H3;2-5H,1H3,(H,8,9,10)/t8-;/m0./s1
InChIKeyWIHOFONPJBWLQM-QRPNPIFTSA-N
MW320.43 g/mol
LogP3.53
Rot. Bonds7

About (2S)-2-fluorooctan-1-ol;4-methylbenzenesulfonic acid

(2S)-2-fluorooctan-1-ol;4-methylbenzenesulfonic acid (PubChem CID 71352221) has the molecular formula C15H25FO4S and a molecular weight of 320.43 g/mol. Its IUPAC name is (2S)-2-fluorooctan-1-ol;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(2S)-2-fluorooctan-1-ol;4-methylbenzenesulfonic acid
PubChem CID71352221
Molecular FormulaC15H25FO4S
Molecular Weight320.43 g/mol
Exact Mass320.15
IUPAC Name(2S)-2-fluorooctan-1-ol;4-methylbenzenesulfonic acid
SMILESCCCCCC[C@H](F)CO.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H17FO.C7H8O3S/c1-2-3-4-5-6-8(9)7-10;1-6-2-4-7(5-3-6)11(8,9)10/h8,10H,2-7H2,1H3;2-5H,1H3,(H,8,9,10)/t8-;/m0./s1
InChIKeyWIHOFONPJBWLQM-QRPNPIFTSA-N
XLogP3.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

CID 173074049
CID 173074049
4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
decan-4-ol;4-methylbenzenesulfonic acid
CID 71369970
heptan-2-ol;4-methylbenzenesulfonic acid
CID 71366776
4-(3-fluoroundecyl)benzenesulfonic acid
CID 88618424
3,4-diethyldecan-3-amine;4-methylbenzenesulfonic acid
CID 174992090
(2R)-2-fluorodecan-1-ol
CID 54309655
2-fluorononan-1-ol
CID 15918975
2-fluorotridecan-1-ol
CID 54139332
4-methylbenzenesulfonic acid;octadecanamide
CID 174323507
azane;hexadecyl(trimethyl)azanium;4-methylbenzenesulfonic acid
CID 174462919
4-methylbenzenesulfonic acid;tris-decyl(methyl)azanium
CID 87344110

Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluorooctan-1-ol;4-methylbenzenesulfonic acid?
The IUPAC name of (2S)-2-fluorooctan-1-ol;4-methylbenzenesulfonic acid (CID 71352221) is (2S)-2-fluorooctan-1-ol;4-methylbenzenesulfonic acid.
What is the SMILES notation for (2S)-2-fluorooctan-1-ol;4-methylbenzenesulfonic acid?
The canonical SMILES for (2S)-2-fluorooctan-1-ol;4-methylbenzenesulfonic acid is CCCCCC[C@H](F)CO.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (2S)-2-fluorooctan-1-ol;4-methylbenzenesulfonic acid?
The InChIKey is WIHOFONPJBWLQM-QRPNPIFTSA-N. The full InChI is InChI=1S/C8H17FO.C7H8O3S/c1-2-3-4-5-6-8(9)7-10;1-6-2-4-7(5-3-6)11(8,9)10/h8,10H,2-7H2,1H3;2-5H,1H3,(H,8,9,10)/t8-;/m0./s1.
What are the key properties of (2S)-2-fluorooctan-1-ol;4-methylbenzenesulfonic acid?
(2S)-2-fluorooctan-1-ol;4-methylbenzenesulfonic acid has a molecular weight of 320.43 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluorooctan-1-ol;4-methylbenzenesulfonic acid is sourced from PubChem (CID 71352221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).