2-fluoro-4-nitro-5-propylsulfanylbenzoic acid

C10H10FNO4S — CID 104700174

IUPAC2-fluoro-4-nitro-5-propylsulfanylbenzoic acid
SMILESCCCSc1cc(C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10FNO4S/c1-2-3-17-9-4-6(10(13)14)7(11)5-8(9)12(15)16/h4-5H,2-3H2,1H3,(H,13,14)
InChIKeyYHPIKLYURSRLDY-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.93
Rot. Bonds5

About 2-fluoro-4-nitro-5-propylsulfanylbenzoic acid

2-fluoro-4-nitro-5-propylsulfanylbenzoic acid (PubChem CID 104700174) has the molecular formula C10H10FNO4S and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-fluoro-4-nitro-5-propylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-4-nitro-5-propylsulfanylbenzoic acid
PubChem CID104700174
Molecular FormulaC10H10FNO4S
Molecular Weight259.26 g/mol
Exact Mass259.03
IUPAC Name2-fluoro-4-nitro-5-propylsulfanylbenzoic acid
SMILESCCCSc1cc(C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10FNO4S/c1-2-3-17-9-4-6(10(13)14)7(11)5-8(9)12(15)16/h4-5H,2-3H2,1H3,(H,13,14)
InChIKeyYHPIKLYURSRLDY-UHFFFAOYSA-N
XLogP2.93
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-butan-2-ylsulfanyl-2-fluoro-4-nitrobenzoic acid
CID 104700168
2-fluoro-5-(2-methylpentoxy)-4-nitrobenzoic acid
CID 103283258
5-(4-chlorophenyl)sulfanyl-2-fluoro-4-nitrobenzoic acid
CID 104700145
2-fluoro-4-nitro-5-pentoxybenzoic acid
CID 104699187
2-fluoro-4-nitro-5-sulfanylbenzoic acid
CID 104700205
2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid
CID 104699807
methyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate
CID 104700190
2-fluoro-5-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
CID 113442915
2-fluoro-5-[2-hydroxyethyl(propyl)amino]-4-nitrobenzoic acid
CID 104699777
2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid
CID 104699922
2-fluoro-4-nitro-5-pyrimidin-4-ylsulfanylbenzoic acid
CID 104700228
5-(2,3-dihydroxypropylsulfanyl)-4-fluoro-2-nitrobenzoic acid
CID 79683123

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-nitro-5-propylsulfanylbenzoic acid?
The IUPAC name of 2-fluoro-4-nitro-5-propylsulfanylbenzoic acid (CID 104700174) is 2-fluoro-4-nitro-5-propylsulfanylbenzoic acid.
What is the SMILES notation for 2-fluoro-4-nitro-5-propylsulfanylbenzoic acid?
The canonical SMILES for 2-fluoro-4-nitro-5-propylsulfanylbenzoic acid is CCCSc1cc(C(=O)O)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-4-nitro-5-propylsulfanylbenzoic acid?
The InChIKey is YHPIKLYURSRLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO4S/c1-2-3-17-9-4-6(10(13)14)7(11)5-8(9)12(15)16/h4-5H,2-3H2,1H3,(H,13,14).
What are the key properties of 2-fluoro-4-nitro-5-propylsulfanylbenzoic acid?
2-fluoro-4-nitro-5-propylsulfanylbenzoic acid has a molecular weight of 259.26 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-nitro-5-propylsulfanylbenzoic acid is sourced from PubChem (CID 104700174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).