2-fluoro-5-(pentylsulfanylmethyl)benzoic acid

C13H17FO2S — CID 107881450

IUPAC2-fluoro-5-(pentylsulfanylmethyl)benzoic acid
SMILESCCCCCSCc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C13H17FO2S/c1-2-3-4-7-17-9-10-5-6-12(14)11(8-10)13(15)16/h5-6,8H,2-4,7,9H2,1H3,(H,15,16)
InChIKeyWNSZUSPGNMNJSY-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.95
Rot. Bonds7

About 2-fluoro-5-(pentylsulfanylmethyl)benzoic acid

2-fluoro-5-(pentylsulfanylmethyl)benzoic acid (PubChem CID 107881450) has the molecular formula C13H17FO2S and a molecular weight of 256.34 g/mol. Its IUPAC name is 2-fluoro-5-(pentylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(pentylsulfanylmethyl)benzoic acid
PubChem CID107881450
Molecular FormulaC13H17FO2S
Molecular Weight256.34 g/mol
Exact Mass256.09
IUPAC Name2-fluoro-5-(pentylsulfanylmethyl)benzoic acid
SMILESCCCCCSCc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C13H17FO2S/c1-2-3-4-7-17-9-10-5-6-12(14)11(8-10)13(15)16/h5-6,8H,2-4,7,9H2,1H3,(H,15,16)
InChIKeyWNSZUSPGNMNJSY-UHFFFAOYSA-N
XLogP3.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-fluoro-4-(pentylsulfanylmethyl)benzoate
CID 107746201
2-fluoro-5-(heptoxymethyl)benzoic acid
CID 114012263
4-(ethylsulfanylmethyl)-2-fluorobenzoic acid
CID 106698577
5-(2,2-dimethylpropyl)-2-fluorobenzoic acid
CID 115026901
5-[(2,5-difluorophenyl)sulfanylmethyl]-2-fluorobenzoic acid
CID 107881371
2-fluoro-4-nonylbenzoic acid
CID 57292315
1,3-bis(octadecylsulfanylmethyl)benzene
CID 170908895
5-(chloromethyl)-2-fluorobenzoic acid
CID 112692924
2-fluoro-5-[(3-methylphenyl)sulfanylmethyl]benzoic acid
CID 114012294
3-[5-(butylsulfanylmethyl)-2-fluorophenyl]prop-2-yn-1-ol
CID 54974432
2-fluoro-5-(2-hydroxyethyl)benzoic acid
CID 2774487
5-(ethylsulfanylmethyl)-2-hydroxybenzoic acid
CID 117222104

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(pentylsulfanylmethyl)benzoic acid?
The IUPAC name of 2-fluoro-5-(pentylsulfanylmethyl)benzoic acid (CID 107881450) is 2-fluoro-5-(pentylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 2-fluoro-5-(pentylsulfanylmethyl)benzoic acid?
The canonical SMILES for 2-fluoro-5-(pentylsulfanylmethyl)benzoic acid is CCCCCSCc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-(pentylsulfanylmethyl)benzoic acid?
The InChIKey is WNSZUSPGNMNJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2S/c1-2-3-4-7-17-9-10-5-6-12(14)11(8-10)13(15)16/h5-6,8H,2-4,7,9H2,1H3,(H,15,16).
What are the key properties of 2-fluoro-5-(pentylsulfanylmethyl)benzoic acid?
2-fluoro-5-(pentylsulfanylmethyl)benzoic acid has a molecular weight of 256.34 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(pentylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 107881450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).