(4-methyl-3-nitrophenyl)methyl methanesulfonate

C9H11NO5S — CID 20800288

IUPAC(4-methyl-3-nitrophenyl)methyl methanesulfonate
SMILESCc1ccc(COS(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11NO5S/c1-7-3-4-8(5-9(7)10(11)12)6-15-16(2,13)14/h3-5H,6H2,1-2H3
InChIKeyJKXXLEMCDCRSQI-UHFFFAOYSA-N
MW245.26 g/mol
LogP1.38
Rot. Bonds4

About (4-methyl-3-nitrophenyl)methyl methanesulfonate

(4-methyl-3-nitrophenyl)methyl methanesulfonate (PubChem CID 20800288) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is (4-methyl-3-nitrophenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(4-methyl-3-nitrophenyl)methyl methanesulfonate
PubChem CID20800288
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Name(4-methyl-3-nitrophenyl)methyl methanesulfonate
SMILESCc1ccc(COS(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11NO5S/c1-7-3-4-8(5-9(7)10(11)12)6-15-16(2,13)14/h3-5H,6H2,1-2H3
InChIKeyJKXXLEMCDCRSQI-UHFFFAOYSA-N
XLogP1.38
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 51.38
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-methyl-2-nitro-4-(nitromethyl)benzene
CID 14871716
(4-methyl-3-nitrophenyl)methanamine
CID 18468134
1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82720069
N,N-dimethyl-1-(4-methyl-3-nitrophenyl)methanamine
CID 58723694
4-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-3-methylsulfonylaniline
CID 86785176
4-(chloromethyl)-2-methyl-1-nitrobenzene;(2-methyl-4-nitrophenyl)methyl methanesulfonate;(4-nitrophenyl)methyl methanesulfonate
CID 159137370
methyl-methylidene-[(4-methyl-3-nitrophenyl)methyl]-λ4-sulfane
CID 148599913
4-methyl-3-nitrophenol
CID 16271
(4-methyl-3-nitrophenyl)methyl 3-chloro-4-fluorosulfonylbenzoate
CID 167962329
N,N-dimethyl-2-[(4-methyl-3-nitrophenyl)methylamino]ethanesulfonamide
CID 106335376
1,4-dimethyl-2-nitrobenzene
CID 20849377
3,3,3-trifluoro-N-[(4-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 63226216

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-nitrophenyl)methyl methanesulfonate?
The IUPAC name of (4-methyl-3-nitrophenyl)methyl methanesulfonate (CID 20800288) is (4-methyl-3-nitrophenyl)methyl methanesulfonate.
What is the SMILES notation for (4-methyl-3-nitrophenyl)methyl methanesulfonate?
The canonical SMILES for (4-methyl-3-nitrophenyl)methyl methanesulfonate is Cc1ccc(COS(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of (4-methyl-3-nitrophenyl)methyl methanesulfonate?
The InChIKey is JKXXLEMCDCRSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S/c1-7-3-4-8(5-9(7)10(11)12)6-15-16(2,13)14/h3-5H,6H2,1-2H3.
What are the key properties of (4-methyl-3-nitrophenyl)methyl methanesulfonate?
(4-methyl-3-nitrophenyl)methyl methanesulfonate has a molecular weight of 245.26 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-nitrophenyl)methyl methanesulfonate is sourced from PubChem (CID 20800288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).