methyl 4-(2-methoxycarbonylphenyl)sulfanyl-2-methyl-3-nitrobenzoate

C17H15NO6S — CID 118368536

IUPACmethyl 4-(2-methoxycarbonylphenyl)sulfanyl-2-methyl-3-nitrobenzoate
SMILESCOC(=O)c1ccccc1Sc1ccc(C(=O)OC)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H15NO6S/c1-10-11(16(19)23-2)8-9-14(15(10)18(21)22)25-13-7-5-4-6-12(13)17(20)24-3/h4-9H,1-3H3
InChIKeyJCRNUUOYPTVQPU-UHFFFAOYSA-N
MW361.38 g/mol
LogP3.63
Rot. Bonds5

About methyl 4-(2-methoxycarbonylphenyl)sulfanyl-2-methyl-3-nitrobenzoate

methyl 4-(2-methoxycarbonylphenyl)sulfanyl-2-methyl-3-nitrobenzoate (PubChem CID 118368536) has the molecular formula C17H15NO6S and a molecular weight of 361.38 g/mol. Its IUPAC name is methyl 4-(2-methoxycarbonylphenyl)sulfanyl-2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(2-methoxycarbonylphenyl)sulfanyl-2-methyl-3-nitrobenzoate
PubChem CID118368536
Molecular FormulaC17H15NO6S
Molecular Weight361.38 g/mol
Exact Mass361.06
IUPAC Namemethyl 4-(2-methoxycarbonylphenyl)sulfanyl-2-methyl-3-nitrobenzoate
SMILESCOC(=O)c1ccccc1Sc1ccc(C(=O)OC)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H15NO6S/c1-10-11(16(19)23-2)8-9-14(15(10)18(21)22)25-13-7-5-4-6-12(13)17(20)24-3/h4-9H,1-3H3
InChIKeyJCRNUUOYPTVQPU-UHFFFAOYSA-N
XLogP3.63
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl 4-hydroxy-2-methyl-3-nitrobenzoate
CID 141461433
methyl 2-(5-fluoro-2-nitrophenyl)sulfanylbenzoate
CID 174909125
4-methoxycarbonyl-2-methyl-3-nitrobenzoic acid
CID 67856301
methyl 2-(2-formylphenyl)sulfanylbenzoate
CID 139661382
methyl 2-[4-[(Z)-methoxyiminomethyl]-2-nitrophenyl]sulfanylbenzoate
CID 6172332
3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid
CID 115542640
methyl 4-(2,2-difluoroethylamino)-2-methyl-3-nitrobenzoate
CID 177149367
methyl 2-(2,4-diaminophenyl)sulfanylbenzoate
CID 5298639
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
methyl 5-amino-2-methoxy-4-(2-methoxycarbonylphenyl)sulfanylbenzoate
CID 118368546
methyl 2-fluoro-4-methyl-3-nitrobenzoate
CID 131875204
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methoxycarbonylphenyl)sulfanyl-2-methyl-3-nitrobenzoate?
The IUPAC name of methyl 4-(2-methoxycarbonylphenyl)sulfanyl-2-methyl-3-nitrobenzoate (CID 118368536) is methyl 4-(2-methoxycarbonylphenyl)sulfanyl-2-methyl-3-nitrobenzoate.
What is the SMILES notation for methyl 4-(2-methoxycarbonylphenyl)sulfanyl-2-methyl-3-nitrobenzoate?
The canonical SMILES for methyl 4-(2-methoxycarbonylphenyl)sulfanyl-2-methyl-3-nitrobenzoate is COC(=O)c1ccccc1Sc1ccc(C(=O)OC)c(C)c1[N+](=O)[O-].
What is the InChIKey of methyl 4-(2-methoxycarbonylphenyl)sulfanyl-2-methyl-3-nitrobenzoate?
The InChIKey is JCRNUUOYPTVQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6S/c1-10-11(16(19)23-2)8-9-14(15(10)18(21)22)25-13-7-5-4-6-12(13)17(20)24-3/h4-9H,1-3H3.
What are the key properties of methyl 4-(2-methoxycarbonylphenyl)sulfanyl-2-methyl-3-nitrobenzoate?
methyl 4-(2-methoxycarbonylphenyl)sulfanyl-2-methyl-3-nitrobenzoate has a molecular weight of 361.38 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methoxycarbonylphenyl)sulfanyl-2-methyl-3-nitrobenzoate is sourced from PubChem (CID 118368536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).