methyl 2-(2-methyl-5-nitrophenyl)sulfanylbenzoate

C15H13NO4S — CID 95559493

IUPACmethyl 2-(2-methyl-5-nitrophenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C15H13NO4S/c1-10-7-8-11(16(18)19)9-14(10)21-13-6-4-3-5-12(13)15(17)20-2/h3-9H,1-2H3
InChIKeySNECQVAEDGDHAL-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.84
Rot. Bonds4

About methyl 2-(2-methyl-5-nitrophenyl)sulfanylbenzoate

methyl 2-(2-methyl-5-nitrophenyl)sulfanylbenzoate (PubChem CID 95559493) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is methyl 2-(2-methyl-5-nitrophenyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-(2-methyl-5-nitrophenyl)sulfanylbenzoate
PubChem CID95559493
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Namemethyl 2-(2-methyl-5-nitrophenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C15H13NO4S/c1-10-7-8-11(16(18)19)9-14(10)21-13-6-4-3-5-12(13)15(17)20-2/h3-9H,1-2H3
InChIKeySNECQVAEDGDHAL-UHFFFAOYSA-N
XLogP3.84
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.84
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

Benzyl alcohol, p-nitro-, benzoate
CID 97533
2-[(2-Nitrophenyl)sulfanyl]benzoic acid
CID 376978
Methyl 4-(cyclohexylthio)-3-nitrobenzoate
CID 726125
2-((2-(4-Nitrophenyl)-2-oxoethyl)thio)benzoic acid
CID 2807539
Methyl 4-[(4-nitrophenyl)sulfonyl]benzoate
CID 3256609
Methyl 4-[(3-methoxy-3-oxopropyl)thio]-3-nitrobenzoate
CID 722902
Methyl 2-[(2-aminophenyl)sulfanyl]benzoate
CID 614949
Methyl 2-(methylsulfanyl)-5-nitrobenzoate
CID 7164673
5-Nitro-2-(phenylthio)benzoic acid
CID 238950
4-[(4-Methylphenyl)sulfonyl]-2-butyn-1-yl 4-nitrobenzoate
CID 2244013
Methyl 2-(chlorosulfonyl)-4-nitrobenzoate
CID 15240541
Methyl 6-nitro-1-benzothiophene-2-carboxylate
CID 23626901

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methyl-5-nitrophenyl)sulfanylbenzoate?
The IUPAC name of methyl 2-(2-methyl-5-nitrophenyl)sulfanylbenzoate (CID 95559493) is methyl 2-(2-methyl-5-nitrophenyl)sulfanylbenzoate.
What is the SMILES notation for methyl 2-(2-methyl-5-nitrophenyl)sulfanylbenzoate?
The canonical SMILES for methyl 2-(2-methyl-5-nitrophenyl)sulfanylbenzoate is COC(=O)c1ccccc1Sc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of methyl 2-(2-methyl-5-nitrophenyl)sulfanylbenzoate?
The InChIKey is SNECQVAEDGDHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-10-7-8-11(16(18)19)9-14(10)21-13-6-4-3-5-12(13)15(17)20-2/h3-9H,1-2H3.
What are the key properties of methyl 2-(2-methyl-5-nitrophenyl)sulfanylbenzoate?
methyl 2-(2-methyl-5-nitrophenyl)sulfanylbenzoate has a molecular weight of 303.34 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methyl-5-nitrophenyl)sulfanylbenzoate is sourced from PubChem (CID 95559493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).