4-methyl-2-[4-(2-methylpropylsulfanyl)-3-nitrophenyl]benzene-1,3-dicarboxylic acid

C19H19NO6S — CID 174772418

IUPAC4-methyl-2-[4-(2-methylpropylsulfanyl)-3-nitrophenyl]benzene-1,3-dicarboxylic acid
SMILESCc1ccc(C(=O)O)c(-c2ccc(SCC(C)C)c([N+](=O)[O-])c2)c1C(=O)O
InChIInChI=1S/C19H19NO6S/c1-10(2)9-27-15-7-5-12(8-14(15)20(25)26)17-13(18(21)22)6-4-11(3)16(17)19(23)24/h4-8,10H,9H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyYJYSYCJBBPAJMF-UHFFFAOYSA-N
MW389.43 g/mol
LogP4.71
Rot. Bonds7

About 4-methyl-2-[4-(2-methylpropylsulfanyl)-3-nitrophenyl]benzene-1,3-dicarboxylic acid

4-methyl-2-[4-(2-methylpropylsulfanyl)-3-nitrophenyl]benzene-1,3-dicarboxylic acid (PubChem CID 174772418) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is 4-methyl-2-[4-(2-methylpropylsulfanyl)-3-nitrophenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[4-(2-methylpropylsulfanyl)-3-nitrophenyl]benzene-1,3-dicarboxylic acid
PubChem CID174772418
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Name4-methyl-2-[4-(2-methylpropylsulfanyl)-3-nitrophenyl]benzene-1,3-dicarboxylic acid
SMILESCc1ccc(C(=O)O)c(-c2ccc(SCC(C)C)c([N+](=O)[O-])c2)c1C(=O)O
InChIInChI=1S/C19H19NO6S/c1-10(2)9-27-15-7-5-12(8-14(15)20(25)26)17-13(18(21)22)6-4-11(3)16(17)19(23)24/h4-8,10H,9H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyYJYSYCJBBPAJMF-UHFFFAOYSA-N
XLogP4.71
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
2-ethyl-6-(4-methyl-3-nitrophenyl)pyridine-3-carboxylic acid
CID 116532972
2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetate
CID 7063526
4-(3-acetyl-5-ethyl-2,4,6-triiodophenyl)-2-nitrobenzoic acid
CID 22341992
4-methyl-2-[(4-methyl-3-nitrophenyl)methylcarbamoyl]benzene-1,3-dicarboxylic acid
CID 174532837
copper;2-nitro-4-propan-2-ylbenzoic acid
CID 175716699
5-amino-2-(2-methylpropylsulfanyl)benzoic acid
CID 60987987
2-nitro-4-(3-nitrophenyl)benzoic acid
CID 53226350
2-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoic acid
CID 66104410
5-(2-methylbutylsulfanyl)-2-nitrobenzoic acid
CID 107747362
5-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carboxylic acid
CID 114317835
2-amino-5-(4-methyl-3-nitrophenyl)-1H-pyrrole-3-carboxylic acid
CID 82365028

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(2-methylpropylsulfanyl)-3-nitrophenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-methyl-2-[4-(2-methylpropylsulfanyl)-3-nitrophenyl]benzene-1,3-dicarboxylic acid (CID 174772418) is 4-methyl-2-[4-(2-methylpropylsulfanyl)-3-nitrophenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-methyl-2-[4-(2-methylpropylsulfanyl)-3-nitrophenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-methyl-2-[4-(2-methylpropylsulfanyl)-3-nitrophenyl]benzene-1,3-dicarboxylic acid is Cc1ccc(C(=O)O)c(-c2ccc(SCC(C)C)c([N+](=O)[O-])c2)c1C(=O)O.
What is the InChIKey of 4-methyl-2-[4-(2-methylpropylsulfanyl)-3-nitrophenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is YJYSYCJBBPAJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-10(2)9-27-15-7-5-12(8-14(15)20(25)26)17-13(18(21)22)6-4-11(3)16(17)19(23)24/h4-8,10H,9H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 4-methyl-2-[4-(2-methylpropylsulfanyl)-3-nitrophenyl]benzene-1,3-dicarboxylic acid?
4-methyl-2-[4-(2-methylpropylsulfanyl)-3-nitrophenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 389.43 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(2-methylpropylsulfanyl)-3-nitrophenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174772418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).