2-(4-nitrophenyl)ethyl methanesulfonate

C9H11NO5S — CID 12942079

IUPAC2-(4-nitrophenyl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11NO5S/c1-16(13,14)15-7-6-8-2-4-9(5-3-8)10(11)12/h2-5H,6-7H2,1H3
InChIKeyACIXWGULTDZTFA-UHFFFAOYSA-N
MW245.26 g/mol
LogP1.11
Rot. Bonds5

About 2-(4-nitrophenyl)ethyl methanesulfonate

2-(4-nitrophenyl)ethyl methanesulfonate (PubChem CID 12942079) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is 2-(4-nitrophenyl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(4-nitrophenyl)ethyl methanesulfonate
PubChem CID12942079
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Name2-(4-nitrophenyl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11NO5S/c1-16(13,14)15-7-6-8-2-4-9(5-3-8)10(11)12/h2-5H,6-7H2,1H3
InChIKeyACIXWGULTDZTFA-UHFFFAOYSA-N
XLogP1.11
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 51.11
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

8-(4-nitrophenoxy)octyl methanesulfonate
CID 177068019
1-(2-ethylsulfonylethyl)-4-nitrobenzene
CID 147385511
bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate
CID 11294928
2-(4-nitrophenyl)ethyl 2-(trifluoromethyl)benzenesulfonate
CID 166570781
bis[2-(4-nitrophenyl)ethoxy]phosphorylmethanamine
CID 140973090
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
ethane;1-nitro-4-propylbenzene
CID 123575523
2-methoxy-N-[2-(4-nitrophenyl)ethyl]ethanesulfonamide
CID 110311225
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
(1S)-1-[4-[2-(4-nitrophenyl)ethoxy]phenyl]ethanol
CID 78933389
1-[2-(4-nitrophenyl)ethoxy]-2-propan-2-ylbenzene
CID 64764022
N-[2-[2-(4-nitrophenyl)ethylamino]ethyl]methanesulfonamide
CID 43545958

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)ethyl methanesulfonate?
The IUPAC name of 2-(4-nitrophenyl)ethyl methanesulfonate (CID 12942079) is 2-(4-nitrophenyl)ethyl methanesulfonate.
What is the SMILES notation for 2-(4-nitrophenyl)ethyl methanesulfonate?
The canonical SMILES for 2-(4-nitrophenyl)ethyl methanesulfonate is CS(=O)(=O)OCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)ethyl methanesulfonate?
The InChIKey is ACIXWGULTDZTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S/c1-16(13,14)15-7-6-8-2-4-9(5-3-8)10(11)12/h2-5H,6-7H2,1H3.
What are the key properties of 2-(4-nitrophenyl)ethyl methanesulfonate?
2-(4-nitrophenyl)ethyl methanesulfonate has a molecular weight of 245.26 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)ethyl methanesulfonate is sourced from PubChem (CID 12942079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).