(2-phenylphenyl) 2-methyl-3-nitrobenzenesulfonate

C19H15NO5S — CID 35290770

IUPAC(2-phenylphenyl) 2-methyl-3-nitrobenzenesulfonate
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)Oc1ccccc1-c1ccccc1
InChIInChI=1S/C19H15NO5S/c1-14-17(20(21)22)11-7-13-19(14)26(23,24)25-18-12-6-5-10-16(18)15-8-3-2-4-9-15/h2-13H,1H3
InChIKeyVPVACBBPCCXIKS-UHFFFAOYSA-N
MW369.40 g/mol
LogP4.34
Rot. Bonds5

About (2-phenylphenyl) 2-methyl-3-nitrobenzenesulfonate

(2-phenylphenyl) 2-methyl-3-nitrobenzenesulfonate (PubChem CID 35290770) has the molecular formula C19H15NO5S and a molecular weight of 369.40 g/mol. Its IUPAC name is (2-phenylphenyl) 2-methyl-3-nitrobenzenesulfonate.

Molecular Properties

Compound Name(2-phenylphenyl) 2-methyl-3-nitrobenzenesulfonate
PubChem CID35290770
Molecular FormulaC19H15NO5S
Molecular Weight369.40 g/mol
Exact Mass369.07
IUPAC Name(2-phenylphenyl) 2-methyl-3-nitrobenzenesulfonate
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)Oc1ccccc1-c1ccccc1
InChIInChI=1S/C19H15NO5S/c1-14-17(20(21)22)11-7-13-19(14)26(23,24)25-18-12-6-5-10-16(18)15-8-3-2-4-9-15/h2-13H,1H3
InChIKeyVPVACBBPCCXIKS-UHFFFAOYSA-N
XLogP4.34
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(trifluoromethyl)phenyl] 2-methyl-3-nitrobenzenesulfonate
CID 35320360
(5-fluoro-2-nitrophenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35297161
(2-chloro-5-methylphenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35298150
(2,3,6-trimethylphenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35296433
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
(2-phenylphenyl) 2-bromobenzenesulfonate
CID 26946686
(3,4-dichlorophenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35293704
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methyl-3-nitrobenzenesulfonate
CID 35300425
1-(2-methoxyphenyl)-2-methyl-3-nitrobenzene
CID 10868487
(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-nitrobenzenesulfonate
CID 26948958
(2-nitrophenyl) 2-methoxy-4-nitrobenzenesulfonate
CID 39617811
2-methyl-2-[methyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 62817099

Frequently Asked Questions

What is the IUPAC name of (2-phenylphenyl) 2-methyl-3-nitrobenzenesulfonate?
The IUPAC name of (2-phenylphenyl) 2-methyl-3-nitrobenzenesulfonate (CID 35290770) is (2-phenylphenyl) 2-methyl-3-nitrobenzenesulfonate.
What is the SMILES notation for (2-phenylphenyl) 2-methyl-3-nitrobenzenesulfonate?
The canonical SMILES for (2-phenylphenyl) 2-methyl-3-nitrobenzenesulfonate is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)Oc1ccccc1-c1ccccc1.
What is the InChIKey of (2-phenylphenyl) 2-methyl-3-nitrobenzenesulfonate?
The InChIKey is VPVACBBPCCXIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO5S/c1-14-17(20(21)22)11-7-13-19(14)26(23,24)25-18-12-6-5-10-16(18)15-8-3-2-4-9-15/h2-13H,1H3.
What are the key properties of (2-phenylphenyl) 2-methyl-3-nitrobenzenesulfonate?
(2-phenylphenyl) 2-methyl-3-nitrobenzenesulfonate has a molecular weight of 369.40 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylphenyl) 2-methyl-3-nitrobenzenesulfonate is sourced from PubChem (CID 35290770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).