[4-methyl-2-[3-[2-(4-nitrophenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate

C29H27NO8S2 — CID 87666959

IUPAC[4-methyl-2-[3-[2-(4-nitrophenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C)cc2CCCc2ccccc2OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C29H27NO8S2/c1-21-10-15-26(16-11-21)39(33,34)38-29-19-12-22(2)20-24(29)8-5-7-23-6-3-4-9-28(23)37-40(35,36)27-17-13-25(14-18-27)30(31)32/h3-4,6,9-20H,5,7-8H2,1-2H3
InChIKeyFKMIKQBBZXBROM-UHFFFAOYSA-N
MW581.67 g/mol
LogP5.92
Rot. Bonds11

About [4-methyl-2-[3-[2-(4-nitrophenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate

[4-methyl-2-[3-[2-(4-nitrophenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 87666959) has the molecular formula C29H27NO8S2 and a molecular weight of 581.67 g/mol. Its IUPAC name is [4-methyl-2-[3-[2-(4-nitrophenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-methyl-2-[3-[2-(4-nitrophenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate
PubChem CID87666959
Molecular FormulaC29H27NO8S2
Molecular Weight581.67 g/mol
Exact Mass581.12
IUPAC Name[4-methyl-2-[3-[2-(4-nitrophenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C)cc2CCCc2ccccc2OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C29H27NO8S2/c1-21-10-15-26(16-11-21)39(33,34)38-29-19-12-22(2)20-24(29)8-5-7-23-6-3-4-9-28(23)37-40(35,36)27-17-13-25(14-18-27)30(31)32/h3-4,6,9-20H,5,7-8H2,1-2H3
InChIKeyFKMIKQBBZXBROM-UHFFFAOYSA-N
XLogP5.92
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 ≤ 55.92
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

(2-trimethylsilylphenyl) 4-nitrobenzenesulfonate
CID 122380054
(2-pentylphenyl) benzenesulfonate
CID 88574492
[2-[(4-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate
CID 126122054
[2-(4-nitrophenyl)sulfonyloxyphenyl] propanoate
CID 158606265
2-(4-nitrophenyl)sulfonyloxybenzoic acid
CID 9467333
(2-propylphenyl) benzenesulfonate
CID 19966677
(2-acetamidophenyl) 4-nitrobenzenesulfonate
CID 26947571
(4-methyl-2-nitrophenyl) naphthalene-2-sulfonate
CID 26528430
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
[2-[(4-methylanilino)methyl]phenyl] benzenesulfonate
CID 126116619
[3-(benzenesulfonyloxy)-2-hydroxy-5-nitrophenyl] benzenesulfonate
CID 45113894
2-[2-(2-iodo-4-nitrophenyl)ethyl]-1-[2-[2-(2-iodo-4-nitrophenyl)ethyl]-4-methylphenoxy]-4-methylbenzene
CID 155671511

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[3-[2-(4-nitrophenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-methyl-2-[3-[2-(4-nitrophenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate (CID 87666959) is [4-methyl-2-[3-[2-(4-nitrophenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-methyl-2-[3-[2-(4-nitrophenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-methyl-2-[3-[2-(4-nitrophenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(C)cc2CCCc2ccccc2OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-methyl-2-[3-[2-(4-nitrophenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is FKMIKQBBZXBROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO8S2/c1-21-10-15-26(16-11-21)39(33,34)38-29-19-12-22(2)20-24(29)8-5-7-23-6-3-4-9-28(23)37-40(35,36)27-17-13-25(14-18-27)30(31)32/h3-4,6,9-20H,5,7-8H2,1-2H3.
What are the key properties of [4-methyl-2-[3-[2-(4-nitrophenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate?
[4-methyl-2-[3-[2-(4-nitrophenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 581.67 g/mol, XLogP of 5.92, 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-[2-(4-nitrophenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87666959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).