(2-nitrophenyl)methyl 4-methylbenzenesulfonate

C14H13NO5S — CID 561663

IUPAC(2-nitrophenyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13NO5S/c1-11-6-8-13(9-7-11)21(18,19)20-10-12-4-2-3-5-14(12)15(16)17/h2-9H,10H2,1H3
InChIKeyMCVVDMSWCQUKEV-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.81
Rot. Bonds5

About (2-nitrophenyl)methyl 4-methylbenzenesulfonate

(2-nitrophenyl)methyl 4-methylbenzenesulfonate (PubChem CID 561663) has the molecular formula C14H13NO5S and a molecular weight of 307.33 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 4-methylbenzenesulfonate
PubChem CID561663
Molecular FormulaC14H13NO5S
Molecular Weight307.33 g/mol
Exact Mass307.05
IUPAC Name(2-nitrophenyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13NO5S/c1-11-6-8-13(9-7-11)21(18,19)20-10-12-4-2-3-5-14(12)15(16)17/h2-9H,10H2,1H3
InChIKeyMCVVDMSWCQUKEV-UHFFFAOYSA-N
XLogP2.81
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.81
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

p-Toluenesulfonic acid, m-nitrophenyl ester
CID 94890
2-Nitrophenyl 4-methylbenzenesulfonate
CID 94891
Benzenemethanol, 4-nitro-, 4-methylbenzenesulfonate (ester)
CID 20519
Benzenesulfonic acid, 4-methyl-, 4-nitrophenyl ester
CID 94970
2-(2-Nitrophenyl)ethyl p-toluenesulfonate
CID 562663
Toluene-4-sulfonic acid 1-methyl-2-(4-nitro-phenyl)-propyl ester
CID 5063291
[2,2-Difluoro-1-(4-nitrophenyl)ethenyl] 4-methylbenzenesulfonate
CID 135004075
Oxaziridine, 3-(4-nitrophenyl)-2-(phenylsulfonyl)-
CID 10979685
2-(4-Methylbenzene-1-sulfonyl)-3-(4-nitrophenyl)oxaziridine
CID 12598047
(r)-1-(4-Nitrophenyl)-2-(p-tolylsulfonyloxy)ethanol
CID 87403684
(4-(Methylsulfonyl)-2-nitrophenyl)methanol
CID 45026863
N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide
CID 808000

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (2-nitrophenyl)methyl 4-methylbenzenesulfonate (CID 561663) is (2-nitrophenyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (2-nitrophenyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (2-nitrophenyl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of (2-nitrophenyl)methyl 4-methylbenzenesulfonate?
The InChIKey is MCVVDMSWCQUKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5S/c1-11-6-8-13(9-7-11)21(18,19)20-10-12-4-2-3-5-14(12)15(16)17/h2-9H,10H2,1H3.
What are the key properties of (2-nitrophenyl)methyl 4-methylbenzenesulfonate?
(2-nitrophenyl)methyl 4-methylbenzenesulfonate has a molecular weight of 307.33 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 561663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).