3-nitro-4-pentylsulfanylbenzoic acid

C12H15NO4S — CID 70306198

IUPAC3-nitro-4-pentylsulfanylbenzoic acid
SMILESCCCCCSc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO4S/c1-2-3-4-7-18-11-6-5-9(12(14)15)8-10(11)13(16)17/h5-6,8H,2-4,7H2,1H3,(H,14,15)
InChIKeyHBYZGHFDVPALMY-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.58
Rot. Bonds7

About 3-nitro-4-pentylsulfanylbenzoic acid

3-nitro-4-pentylsulfanylbenzoic acid (PubChem CID 70306198) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-nitro-4-pentylsulfanylbenzoic acid.

Molecular Properties

Compound Name3-nitro-4-pentylsulfanylbenzoic acid
PubChem CID70306198
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name3-nitro-4-pentylsulfanylbenzoic acid
SMILESCCCCCSc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO4S/c1-2-3-4-7-18-11-6-5-9(12(14)15)8-10(11)13(16)17/h5-6,8H,2-4,7H2,1H3,(H,14,15)
InChIKeyHBYZGHFDVPALMY-UHFFFAOYSA-N
XLogP3.58
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.58
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

4-methyl-3-nitro-5-pentylsulfanylbenzoic acid
CID 107747242
4-(2-chloroethylsulfanyl)-3-nitrobenzoic acid
CID 67241677
(4-dodecylsulfanyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 3390520
3-nitro-4-pentylbenzoic acid
CID 70306199
4-hexadecylsulfanyl-3-nitrobenzenesulfonyl chloride
CID 172969540
4-hexanoyloxy-3-nitrobenzoic acid
CID 14057313
4-fluoro-3-hexylsulfanylbenzoic acid
CID 80556462
3-decylsulfanyl-4-fluorobenzoic acid
CID 80554735
4-[(2-butylsulfanylacetyl)amino]-3-nitrobenzoic acid
CID 60846121
potassium;butan-1-olate;methyl 4-(2-hydroxyethylsulfanyl)-3-nitrobenzoate
CID 158073954
[4-(2-methylsulfanylethylsulfanyl)-3-nitrophenyl]-phenylmethanone
CID 3572621
6-butylsulfanyl-5-nitropyridine-3-carboxylic acid
CID 81439923

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-pentylsulfanylbenzoic acid?
The IUPAC name of 3-nitro-4-pentylsulfanylbenzoic acid (CID 70306198) is 3-nitro-4-pentylsulfanylbenzoic acid.
What is the SMILES notation for 3-nitro-4-pentylsulfanylbenzoic acid?
The canonical SMILES for 3-nitro-4-pentylsulfanylbenzoic acid is CCCCCSc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-pentylsulfanylbenzoic acid?
The InChIKey is HBYZGHFDVPALMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-2-3-4-7-18-11-6-5-9(12(14)15)8-10(11)13(16)17/h5-6,8H,2-4,7H2,1H3,(H,14,15).
What are the key properties of 3-nitro-4-pentylsulfanylbenzoic acid?
3-nitro-4-pentylsulfanylbenzoic acid has a molecular weight of 269.32 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-pentylsulfanylbenzoic acid is sourced from PubChem (CID 70306198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).