Dimethyl 5-({[4-(hexadecyloxy)-3-nitrophenyl]sulfonyl}amino)benzene-1,3-dicarboxylate

HCID 289355

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Basic information

CAS: 30713-89-4
Standard SMILES: CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1[N+](=O)[O-]
InChIKey: BKAMHOVDTVFHGD-UHFFFAOYSA-N
Molecular formula: C32H46N2O9S
Average molar mass: 634.8 g/mol
Monoisotopic mass: 634.29240222

Names & identifiers

Preferred name: Dimethyl 5-({[4-(hexadecyloxy)-3-nitrophenyl]sulfonyl}amino)benzene-1,3-dicarboxylate
IUPAC: dimethyl 5-[(4-hexadecoxy-3-nitrophenyl)sulfonylamino]benzene-1,3-dicarboxylate

Names & synonyms

30713-89-4NSC151088NSC 151088dimethyl 5-({[4-(hexadecyloxy)-3-nitrophenyl]sulfonyl}amino)benzene-1,3-dicarboxylateDTXSID70302462NSC-151088Dimethyl 5-({[4-(hexadecyloxy)-3-nitrophenyl]sulfonyl}amino)isophthalatedimethyl 5-[(4-hexadecoxy-3-nitro-phenyl)sulfonylamino]benzene-1,3-dicarboxylateDimethyl 5-[4-(hexadecyloxy)-3-nitrobenzene-1-sulfonamido]benzene-1,3-dicarboxylate

Database identifiers

CAS: 30713-89-4
PubChem CID: 289355
DTXSID: DTXSID70302462

Properties

Computed structural properties

XLogP: 10.1
Topological polar surface area: 162 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 10
Rotatable bonds: 23
Heavy atoms: 44
Formal charge: 0
Complexity: 926

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