4-(4-methylphenyl)sulfanyl-3-nitrobenzoate

C14H10NO4S- — CID 6924354

IUPAC4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
SMILESCc1ccc(Sc2ccc(C(=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H11NO4S/c1-9-2-5-11(6-3-9)20-13-7-4-10(14(16)17)8-12(13)15(18)19/h2-8H,1H3,(H,16,17)/p-1
InChIKeyXXUBZSQLPIRCFW-UHFFFAOYSA-M
MW288.30 g/mol
LogP2.42
Rot. Bonds4

About 4-(4-methylphenyl)sulfanyl-3-nitrobenzoate

4-(4-methylphenyl)sulfanyl-3-nitrobenzoate (PubChem CID 6924354) has the molecular formula C14H10NO4S- and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
PubChem CID6924354
Molecular FormulaC14H10NO4S-
Molecular Weight288.30 g/mol
Exact Mass288.03
IUPAC Name4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
SMILESCc1ccc(Sc2ccc(C(=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H11NO4S/c1-9-2-5-11(6-3-9)20-13-7-4-10(14(16)17)8-12(13)15(18)19/h2-8H,1H3,(H,16,17)/p-1
InChIKeyXXUBZSQLPIRCFW-UHFFFAOYSA-M
XLogP2.42
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.42
H-Bond Donors ≤ 50
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-methyl-2-nitrophenyl)sulfanylbenzamide
CID 67249721
N-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 78783584
N-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 26584159
4-methyl-3-(4-methylphenyl)sulfanyl-5-nitrobenzoic acid
CID 63539035
4-(4-methylphenyl)sulfanyl-3-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 112761243
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
(2S)-1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119365578
1-(4-hydroxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 3334638
3,4,5-triethoxy-N'-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]benzohydrazide
CID 4842709
4-(4-bromophenyl)sulfanyl-3-nitrobenzamide
CID 9283449
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 26722166
methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878029

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfanyl-3-nitrobenzoate?
The IUPAC name of 4-(4-methylphenyl)sulfanyl-3-nitrobenzoate (CID 6924354) is 4-(4-methylphenyl)sulfanyl-3-nitrobenzoate.
What is the SMILES notation for 4-(4-methylphenyl)sulfanyl-3-nitrobenzoate?
The canonical SMILES for 4-(4-methylphenyl)sulfanyl-3-nitrobenzoate is Cc1ccc(Sc2ccc(C(=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfanyl-3-nitrobenzoate?
The InChIKey is XXUBZSQLPIRCFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11NO4S/c1-9-2-5-11(6-3-9)20-13-7-4-10(14(16)17)8-12(13)15(18)19/h2-8H,1H3,(H,16,17)/p-1.
What are the key properties of 4-(4-methylphenyl)sulfanyl-3-nitrobenzoate?
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate has a molecular weight of 288.30 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfanyl-3-nitrobenzoate is sourced from PubChem (CID 6924354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).