[4-(3-methyl-4-nitrobenzoyl)phenyl] methanesulfonate

C15H13NO6S — CID 23131635

IUPAC[4-(3-methyl-4-nitrobenzoyl)phenyl] methanesulfonate
SMILESCc1cc(C(=O)c2ccc(OS(C)(=O)=O)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H13NO6S/c1-10-9-12(5-8-14(10)16(18)19)15(17)11-3-6-13(7-4-11)22-23(2,20)21/h3-9H,1-2H3
InChIKeyJIYOIYCEWCDUPN-UHFFFAOYSA-N
MW335.34 g/mol
LogP2.47
Rot. Bonds5

About [4-(3-methyl-4-nitrobenzoyl)phenyl] methanesulfonate

[4-(3-methyl-4-nitrobenzoyl)phenyl] methanesulfonate (PubChem CID 23131635) has the molecular formula C15H13NO6S and a molecular weight of 335.34 g/mol. Its IUPAC name is [4-(3-methyl-4-nitrobenzoyl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-(3-methyl-4-nitrobenzoyl)phenyl] methanesulfonate
PubChem CID23131635
Molecular FormulaC15H13NO6S
Molecular Weight335.34 g/mol
Exact Mass335.05
IUPAC Name[4-(3-methyl-4-nitrobenzoyl)phenyl] methanesulfonate
SMILESCc1cc(C(=O)c2ccc(OS(C)(=O)=O)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H13NO6S/c1-10-9-12(5-8-14(10)16(18)19)15(17)11-3-6-13(7-4-11)22-23(2,20)21/h3-9H,1-2H3
InChIKeyJIYOIYCEWCDUPN-UHFFFAOYSA-N
XLogP2.47
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methanesulfonic acid;3-methyl-4-nitrobenzoic acid
CID 159529273
(3-methyl-4-nitrophenyl)-(2-methylphenyl)methanone
CID 11391183
methyl 4-(3-methyl-4-nitrophenoxy)benzoate
CID 60980580
(3-methyl-4-nitrophenyl) 4-chloro-3-methylsulfonylbenzoate
CID 55371809
(4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 1262494
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
[4-[[benzyl-(4-methyl-3-nitrobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3563140
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
(4-fluoro-3-nitrophenyl) methanesulfonate
CID 134128564
[(2S)-1-(methanesulfonamido)propan-2-yl] 3-methyl-4-nitrobenzoate
CID 96542030
(4-chloro-3-nitrophenyl)-(4-methylphenyl)methanone
CID 838862
(4-methyl-2-oxochromen-7-yl) 3-methyl-4-nitrobenzoate
CID 733897

Frequently Asked Questions

What is the IUPAC name of [4-(3-methyl-4-nitrobenzoyl)phenyl] methanesulfonate?
The IUPAC name of [4-(3-methyl-4-nitrobenzoyl)phenyl] methanesulfonate (CID 23131635) is [4-(3-methyl-4-nitrobenzoyl)phenyl] methanesulfonate.
What is the SMILES notation for [4-(3-methyl-4-nitrobenzoyl)phenyl] methanesulfonate?
The canonical SMILES for [4-(3-methyl-4-nitrobenzoyl)phenyl] methanesulfonate is Cc1cc(C(=O)c2ccc(OS(C)(=O)=O)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of [4-(3-methyl-4-nitrobenzoyl)phenyl] methanesulfonate?
The InChIKey is JIYOIYCEWCDUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO6S/c1-10-9-12(5-8-14(10)16(18)19)15(17)11-3-6-13(7-4-11)22-23(2,20)21/h3-9H,1-2H3.
What are the key properties of [4-(3-methyl-4-nitrobenzoyl)phenyl] methanesulfonate?
[4-(3-methyl-4-nitrobenzoyl)phenyl] methanesulfonate has a molecular weight of 335.34 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methyl-4-nitrobenzoyl)phenyl] methanesulfonate is sourced from PubChem (CID 23131635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).