(3-methylsulfanyl-2-nitrophenyl)methyl methanesulfonate

C9H11NO5S2 — CID 19966062

IUPAC(3-methylsulfanyl-2-nitrophenyl)methyl methanesulfonate
SMILESCSc1cccc(COS(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C9H11NO5S2/c1-16-8-5-3-4-7(9(8)10(11)12)6-15-17(2,13)14/h3-5H,6H2,1-2H3
InChIKeyWYMXHVJLAJHQJT-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.79
Rot. Bonds5

About (3-methylsulfanyl-2-nitrophenyl)methyl methanesulfonate

(3-methylsulfanyl-2-nitrophenyl)methyl methanesulfonate (PubChem CID 19966062) has the molecular formula C9H11NO5S2 and a molecular weight of 277.32 g/mol. Its IUPAC name is (3-methylsulfanyl-2-nitrophenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(3-methylsulfanyl-2-nitrophenyl)methyl methanesulfonate
PubChem CID19966062
Molecular FormulaC9H11NO5S2
Molecular Weight277.32 g/mol
Exact Mass277.01
IUPAC Name(3-methylsulfanyl-2-nitrophenyl)methyl methanesulfonate
SMILESCSc1cccc(COS(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C9H11NO5S2/c1-16-8-5-3-4-7(9(8)10(11)12)6-15-17(2,13)14/h3-5H,6H2,1-2H3
InChIKeyWYMXHVJLAJHQJT-UHFFFAOYSA-N
XLogP1.79
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.79
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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Frequently Asked Questions

What is the IUPAC name of (3-methylsulfanyl-2-nitrophenyl)methyl methanesulfonate?
The IUPAC name of (3-methylsulfanyl-2-nitrophenyl)methyl methanesulfonate (CID 19966062) is (3-methylsulfanyl-2-nitrophenyl)methyl methanesulfonate.
What is the SMILES notation for (3-methylsulfanyl-2-nitrophenyl)methyl methanesulfonate?
The canonical SMILES for (3-methylsulfanyl-2-nitrophenyl)methyl methanesulfonate is CSc1cccc(COS(C)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of (3-methylsulfanyl-2-nitrophenyl)methyl methanesulfonate?
The InChIKey is WYMXHVJLAJHQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S2/c1-16-8-5-3-4-7(9(8)10(11)12)6-15-17(2,13)14/h3-5H,6H2,1-2H3.
What are the key properties of (3-methylsulfanyl-2-nitrophenyl)methyl methanesulfonate?
(3-methylsulfanyl-2-nitrophenyl)methyl methanesulfonate has a molecular weight of 277.32 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfanyl-2-nitrophenyl)methyl methanesulfonate is sourced from PubChem (CID 19966062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).