[4-methyl-2-[3-(4-nitrophenyl)sulfonyloxy-1-phenylpropyl]phenyl] 4-methylbenzenesulfonate

C29H27NO8S2 — CID 24864844

IUPAC[4-methyl-2-[3-(4-nitrophenyl)sulfonyloxy-1-phenylpropyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C)cc2C(CCOS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1
InChIInChI=1S/C29H27NO8S2/c1-21-8-13-26(14-9-21)40(35,36)38-29-17-10-22(2)20-28(29)27(23-6-4-3-5-7-23)18-19-37-39(33,34)25-15-11-24(12-16-25)30(31)32/h3-17,20,27H,18-19H2,1-2H3
InChIKeyNPQAQYKXLPGOFD-UHFFFAOYSA-N
MW581.67 g/mol
LogP5.91
Rot. Bonds11

About [4-methyl-2-[3-(4-nitrophenyl)sulfonyloxy-1-phenylpropyl]phenyl] 4-methylbenzenesulfonate

[4-methyl-2-[3-(4-nitrophenyl)sulfonyloxy-1-phenylpropyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 24864844) has the molecular formula C29H27NO8S2 and a molecular weight of 581.67 g/mol. Its IUPAC name is [4-methyl-2-[3-(4-nitrophenyl)sulfonyloxy-1-phenylpropyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-methyl-2-[3-(4-nitrophenyl)sulfonyloxy-1-phenylpropyl]phenyl] 4-methylbenzenesulfonate
PubChem CID24864844
Molecular FormulaC29H27NO8S2
Molecular Weight581.67 g/mol
Exact Mass581.12
IUPAC Name[4-methyl-2-[3-(4-nitrophenyl)sulfonyloxy-1-phenylpropyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C)cc2C(CCOS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1
InChIInChI=1S/C29H27NO8S2/c1-21-8-13-26(14-9-21)40(35,36)38-29-17-10-22(2)20-28(29)27(23-6-4-3-5-7-23)18-19-37-39(33,34)25-15-11-24(12-16-25)30(31)32/h3-17,20,27H,18-19H2,1-2H3
InChIKeyNPQAQYKXLPGOFD-UHFFFAOYSA-N
XLogP5.91
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.67
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Isopropylidenedi-p-phenylene bis(2-nitrobenzenesulphonate)
CID 19756659
3,4'-Dimethyl[1,1'-biphenyl]-4-yl 4-nitrobenzenesulfonate
CID 607636
2-{2-[(4-Nitrophenyl)sulfonyloxy]phenyl}phenyl 4-nitrobenzenesulfonate
CID 603101
Toluene-4-sulfonic acid 4'-nitro-biphenyl-4-yl ester
CID 262386
4-Nitro-benzenesulfonic acid 2,4-bis-(1-phenyl-ethyl)-naphthalen-1-yl ester
CID 129772593
4-(2-Nitrobenzyl)phenyl 4-methylbenzenesulfonate
CID 129861248
[2-(4-Nitrophenyl)sulfonyloxyphenyl]methyl 4-nitrobenzenesulfonate
CID 286908
(2-Propan-2-ylphenyl) 4-nitrobenzenesulfonate
CID 286924
(2,4,6-Trimethylphenyl) 4-nitrobenzenesulfonate
CID 286926
[4-[2-[4-(4-Nitrophenyl)sulfonyloxyphenyl]propan-2-yl]phenyl] 4-nitrobenzenesulfonate
CID 1618346
2-Methyl-4-(3-methylphenyl)phenyl 4-nitrobenzenesulfonate
CID 607557
4-Phenylphenyl 4-nitrobenzenesulfonate
CID 3092108

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[3-(4-nitrophenyl)sulfonyloxy-1-phenylpropyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-methyl-2-[3-(4-nitrophenyl)sulfonyloxy-1-phenylpropyl]phenyl] 4-methylbenzenesulfonate (CID 24864844) is [4-methyl-2-[3-(4-nitrophenyl)sulfonyloxy-1-phenylpropyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-methyl-2-[3-(4-nitrophenyl)sulfonyloxy-1-phenylpropyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-methyl-2-[3-(4-nitrophenyl)sulfonyloxy-1-phenylpropyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(C)cc2C(CCOS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1.
What is the InChIKey of [4-methyl-2-[3-(4-nitrophenyl)sulfonyloxy-1-phenylpropyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is NPQAQYKXLPGOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO8S2/c1-21-8-13-26(14-9-21)40(35,36)38-29-17-10-22(2)20-28(29)27(23-6-4-3-5-7-23)18-19-37-39(33,34)25-15-11-24(12-16-25)30(31)32/h3-17,20,27H,18-19H2,1-2H3.
What are the key properties of [4-methyl-2-[3-(4-nitrophenyl)sulfonyloxy-1-phenylpropyl]phenyl] 4-methylbenzenesulfonate?
[4-methyl-2-[3-(4-nitrophenyl)sulfonyloxy-1-phenylpropyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 581.67 g/mol, XLogP of 5.91, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[3-(4-nitrophenyl)sulfonyloxy-1-phenylpropyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 24864844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).