(3-methyl-5-nitrophenyl) methanesulfonate

C8H9NO5S — CID 151073917

IUPAC(3-methyl-5-nitrophenyl) methanesulfonate
SMILESCc1cc(OS(C)(=O)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H9NO5S/c1-6-3-7(9(10)11)5-8(4-6)14-15(2,12)13/h3-5H,1-2H3
InChIKeyMIRYAHCUEHJIJL-UHFFFAOYSA-N
MW231.23 g/mol
LogP1.24
Rot. Bonds3

About (3-methyl-5-nitrophenyl) methanesulfonate

(3-methyl-5-nitrophenyl) methanesulfonate (PubChem CID 151073917) has the molecular formula C8H9NO5S and a molecular weight of 231.23 g/mol. Its IUPAC name is (3-methyl-5-nitrophenyl) methanesulfonate.

Molecular Properties

Compound Name(3-methyl-5-nitrophenyl) methanesulfonate
PubChem CID151073917
Molecular FormulaC8H9NO5S
Molecular Weight231.23 g/mol
Exact Mass231.02
IUPAC Name(3-methyl-5-nitrophenyl) methanesulfonate
SMILESCc1cc(OS(C)(=O)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H9NO5S/c1-6-3-7(9(10)11)5-8(4-6)14-15(2,12)13/h3-5H,1-2H3
InChIKeyMIRYAHCUEHJIJL-UHFFFAOYSA-N
XLogP1.24
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 51.24
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

(3-methyl-5-nitrophenyl) prop-2-enoate
CID 139661084
3-methyl-5-nitrobenzenesulfonyl fluoride
CID 165453288
3-(3-methyl-5-nitrophenoxy)cyclobutan-1-amine
CID 112649717
N-ethyl-2-(3-methyl-5-nitrophenoxy)ethanamine
CID 112649693
1-iodo-3-methyl-5-nitrobenzene
CID 19735219
3-methyl-5-nitrobenzenethiol
CID 91873852
CID 175600480
CID 175600480
(3-methyl-5-nitrophenyl)methanol
CID 14033015
(3-methyl-5-nitrophenyl)methanesulfonic acid
CID 156806193
3-(3-methyl-5-nitrophenoxy)pyrrolidine
CID 112649692
2-(3-methyl-5-nitrophenoxy)cyclopentan-1-amine
CID 113395415
(4-fluoro-3-nitrophenyl) methanesulfonate
CID 134128564

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-nitrophenyl) methanesulfonate?
The IUPAC name of (3-methyl-5-nitrophenyl) methanesulfonate (CID 151073917) is (3-methyl-5-nitrophenyl) methanesulfonate.
What is the SMILES notation for (3-methyl-5-nitrophenyl) methanesulfonate?
The canonical SMILES for (3-methyl-5-nitrophenyl) methanesulfonate is Cc1cc(OS(C)(=O)=O)cc([N+](=O)[O-])c1.
What is the InChIKey of (3-methyl-5-nitrophenyl) methanesulfonate?
The InChIKey is MIRYAHCUEHJIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5S/c1-6-3-7(9(10)11)5-8(4-6)14-15(2,12)13/h3-5H,1-2H3.
What are the key properties of (3-methyl-5-nitrophenyl) methanesulfonate?
(3-methyl-5-nitrophenyl) methanesulfonate has a molecular weight of 231.23 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-nitrophenyl) methanesulfonate is sourced from PubChem (CID 151073917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).