4-methyl-3-nitro-5-pentylsulfanylbenzoic acid

C13H17NO4S — CID 107747242

IUPAC4-methyl-3-nitro-5-pentylsulfanylbenzoic acid
SMILESCCCCCSc1cc(C(=O)O)cc([N+](=O)[O-])c1C
InChIInChI=1S/C13H17NO4S/c1-3-4-5-6-19-12-8-10(13(15)16)7-11(9(12)2)14(17)18/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyAEQNPUHBRJNYFC-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.88
Rot. Bonds7

About 4-methyl-3-nitro-5-pentylsulfanylbenzoic acid

4-methyl-3-nitro-5-pentylsulfanylbenzoic acid (PubChem CID 107747242) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-methyl-3-nitro-5-pentylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-methyl-3-nitro-5-pentylsulfanylbenzoic acid
PubChem CID107747242
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name4-methyl-3-nitro-5-pentylsulfanylbenzoic acid
SMILESCCCCCSc1cc(C(=O)O)cc([N+](=O)[O-])c1C
InChIInChI=1S/C13H17NO4S/c1-3-4-5-6-19-12-8-10(13(15)16)7-11(9(12)2)14(17)18/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyAEQNPUHBRJNYFC-UHFFFAOYSA-N
XLogP3.88
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-4-pentylsulfanylbenzoic acid
CID 70306198
6-butylsulfanyl-5-nitropyridine-3-carboxylic acid
CID 81439923
(4-dodecylsulfanyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 3390520
4-methyl-3-(4-methylphenyl)sulfanyl-5-nitrobenzoic acid
CID 63539035
3-nitro-4-pentylbenzoic acid
CID 70306199
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457
4-fluoro-3-hexylsulfanylbenzoic acid
CID 80556462
4-hexanoyloxy-3-nitrobenzoic acid
CID 14057313
4-[(2-butylsulfanylacetyl)amino]-3-nitrobenzoic acid
CID 60846121
2-(2-methyl-3,5-dinitrophenyl)sulfanylacetate
CID 7201030
4-(2-chloroethylsulfanyl)-3-nitrobenzoic acid
CID 67241677
3-azido-4-methyl-5-nitrobenzoic acid
CID 169326362

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-5-pentylsulfanylbenzoic acid?
The IUPAC name of 4-methyl-3-nitro-5-pentylsulfanylbenzoic acid (CID 107747242) is 4-methyl-3-nitro-5-pentylsulfanylbenzoic acid.
What is the SMILES notation for 4-methyl-3-nitro-5-pentylsulfanylbenzoic acid?
The canonical SMILES for 4-methyl-3-nitro-5-pentylsulfanylbenzoic acid is CCCCCSc1cc(C(=O)O)cc([N+](=O)[O-])c1C.
What is the InChIKey of 4-methyl-3-nitro-5-pentylsulfanylbenzoic acid?
The InChIKey is AEQNPUHBRJNYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-3-4-5-6-19-12-8-10(13(15)16)7-11(9(12)2)14(17)18/h7-8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 4-methyl-3-nitro-5-pentylsulfanylbenzoic acid?
4-methyl-3-nitro-5-pentylsulfanylbenzoic acid has a molecular weight of 283.35 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-5-pentylsulfanylbenzoic acid is sourced from PubChem (CID 107747242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).