(2-nitrophenyl)methyl 2,4-dimethylbenzenesulfonate

C15H15NO5S — CID 174527331

IUPAC(2-nitrophenyl)methyl 2,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccccc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C15H15NO5S/c1-11-7-8-15(12(2)9-11)22(19,20)21-10-13-5-3-4-6-14(13)16(17)18/h3-9H,10H2,1-2H3
InChIKeyZTXFBXLURABHBA-UHFFFAOYSA-N
MW321.35 g/mol
LogP3.12
Rot. Bonds5

About (2-nitrophenyl)methyl 2,4-dimethylbenzenesulfonate

(2-nitrophenyl)methyl 2,4-dimethylbenzenesulfonate (PubChem CID 174527331) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 2,4-dimethylbenzenesulfonate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 2,4-dimethylbenzenesulfonate
PubChem CID174527331
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name(2-nitrophenyl)methyl 2,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccccc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C15H15NO5S/c1-11-7-8-15(12(2)9-11)22(19,20)21-10-13-5-3-4-6-14(13)16(17)18/h3-9H,10H2,1-2H3
InChIKeyZTXFBXLURABHBA-UHFFFAOYSA-N
XLogP3.12
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.12
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

1-nitro-2-(2-phenylethyl)benzene;(2-nitrophenyl)methyl 4-methylbenzenesulfonate
CID 158309299
(2-nitrophenyl)methyl benzenesulfonate
CID 22556387
4-methyl-1-nitro-2-[(2-nitrophenyl)methoxy]benzene
CID 41459081
4-methyl-2-[(2-nitrophenyl)methyl]benzenesulfonic acid
CID 19386590
2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene
CID 112786293
N,2,5-trimethyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide
CID 34107036
1,3-dimethyl-5-[(2-nitrophenyl)methoxy]benzene
CID 60627121
(2-methylphenyl)methyl 2-methylbenzenesulfonate
CID 175605056
4-methyl-2-[(2-nitrophenyl)methoxy]benzaldehyde
CID 142459215
5-(bromomethyl)-1,3-dimethyl-2-[(2-nitrophenyl)methoxy]benzene
CID 10784024
(2-methylphenyl)methyl 4-methylbenzenesulfonate
CID 22244921
4-methyl-2-[(2-methylphenyl)methoxy]-1-nitrobenzene
CID 52542193

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 2,4-dimethylbenzenesulfonate?
The IUPAC name of (2-nitrophenyl)methyl 2,4-dimethylbenzenesulfonate (CID 174527331) is (2-nitrophenyl)methyl 2,4-dimethylbenzenesulfonate.
What is the SMILES notation for (2-nitrophenyl)methyl 2,4-dimethylbenzenesulfonate?
The canonical SMILES for (2-nitrophenyl)methyl 2,4-dimethylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2ccccc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of (2-nitrophenyl)methyl 2,4-dimethylbenzenesulfonate?
The InChIKey is ZTXFBXLURABHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-11-7-8-15(12(2)9-11)22(19,20)21-10-13-5-3-4-6-14(13)16(17)18/h3-9H,10H2,1-2H3.
What are the key properties of (2-nitrophenyl)methyl 2,4-dimethylbenzenesulfonate?
(2-nitrophenyl)methyl 2,4-dimethylbenzenesulfonate has a molecular weight of 321.35 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 2,4-dimethylbenzenesulfonate is sourced from PubChem (CID 174527331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).