dimethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-nitrophenyl]sulfanylbenzene-1,4-dicarboxylate

C21H21NO8S — CID 118368550

IUPACdimethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-nitrophenyl]sulfanylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(Sc2ccc(C(=O)OC(C)(C)C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C21H21NO8S/c1-21(2,3)30-19(24)12-7-9-16(15(10-12)22(26)27)31-17-11-13(18(23)28-4)6-8-14(17)20(25)29-5/h6-11H,1-5H3
InChIKeyWXFMUJJNHYYQMI-UHFFFAOYSA-N
MW447.47 g/mol
LogP4.27
Rot. Bonds6

About dimethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-nitrophenyl]sulfanylbenzene-1,4-dicarboxylate

dimethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-nitrophenyl]sulfanylbenzene-1,4-dicarboxylate (PubChem CID 118368550) has the molecular formula C21H21NO8S and a molecular weight of 447.47 g/mol. Its IUPAC name is dimethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-nitrophenyl]sulfanylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-nitrophenyl]sulfanylbenzene-1,4-dicarboxylate
PubChem CID118368550
Molecular FormulaC21H21NO8S
Molecular Weight447.47 g/mol
Exact Mass447.10
IUPAC Namedimethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-nitrophenyl]sulfanylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(Sc2ccc(C(=O)OC(C)(C)C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C21H21NO8S/c1-21(2,3)30-19(24)12-7-9-16(15(10-12)22(26)27)31-17-11-13(18(23)28-4)6-8-14(17)20(25)29-5/h6-11H,1-5H3
InChIKeyWXFMUJJNHYYQMI-UHFFFAOYSA-N
XLogP4.27
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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

tert-butyl 4-acetyl-3-nitrobenzoate
CID 71466813
methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878029
methyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate
CID 91878451
tert-butyl 4-[(2-methylpropan-2-yl)oxy]-3-nitrobenzoate
CID 118992982
methyl 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772758
tert-butyl 4-(hydroxymethyl)-3-nitrobenzoate
CID 22672699
methyl 4-(3-methoxy-3-oxoprop-1-en-2-yl)-3-nitrobenzoate
CID 25216095
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
methyl 4-(dimethylcarbamothioylsulfanyl)-3-nitrobenzoate
CID 139794620
tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-nitrobenzoate
CID 135323556
methyl 4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzoate
CID 91685723
methyl 4-fluoro-3-nitrobenzoate
CID 5219721

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-nitrophenyl]sulfanylbenzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-nitrophenyl]sulfanylbenzene-1,4-dicarboxylate (CID 118368550) is dimethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-nitrophenyl]sulfanylbenzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-nitrophenyl]sulfanylbenzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-nitrophenyl]sulfanylbenzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(Sc2ccc(C(=O)OC(C)(C)C)cc2[N+](=O)[O-])c1.
What is the InChIKey of dimethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-nitrophenyl]sulfanylbenzene-1,4-dicarboxylate?
The InChIKey is WXFMUJJNHYYQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO8S/c1-21(2,3)30-19(24)12-7-9-16(15(10-12)22(26)27)31-17-11-13(18(23)28-4)6-8-14(17)20(25)29-5/h6-11H,1-5H3.
What are the key properties of dimethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-nitrophenyl]sulfanylbenzene-1,4-dicarboxylate?
dimethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-nitrophenyl]sulfanylbenzene-1,4-dicarboxylate has a molecular weight of 447.47 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-nitrophenyl]sulfanylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 118368550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).