2-(3-nitrophenyl)propyl methanesulfonate

C10H13NO5S — CID 139350625

IUPAC2-(3-nitrophenyl)propyl methanesulfonate
SMILESCC(COS(C)(=O)=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H13NO5S/c1-8(7-16-17(2,14)15)9-4-3-5-10(6-9)11(12)13/h3-6,8H,7H2,1-2H3
InChIKeyNWLDKHDMEPDRAN-UHFFFAOYSA-N
MW259.28 g/mol
LogP1.67
Rot. Bonds5

About 2-(3-nitrophenyl)propyl methanesulfonate

2-(3-nitrophenyl)propyl methanesulfonate (PubChem CID 139350625) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 2-(3-nitrophenyl)propyl methanesulfonate.

Molecular Properties

Compound Name2-(3-nitrophenyl)propyl methanesulfonate
PubChem CID139350625
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name2-(3-nitrophenyl)propyl methanesulfonate
SMILESCC(COS(C)(=O)=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H13NO5S/c1-8(7-16-17(2,14)15)9-4-3-5-10(6-9)11(12)13/h3-6,8H,7H2,1-2H3
InChIKeyNWLDKHDMEPDRAN-UHFFFAOYSA-N
XLogP1.67
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 51.67
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

2-(3-nitrophenyl)propyl formate
CID 90220968
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
2-methylsulfonyl-1-(3-nitrophenyl)ethanamine
CID 82359807
trichloro-[(1S)-1-(3-nitrophenyl)ethyl]silane
CID 10636842
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
3-methyl-2-(3-nitrophenyl)pentanenitrile
CID 103193900
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
3-methylsulfonyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 54904526
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-ol
CID 102550503
[(1R)-1-(3-nitrophenyl)ethyl] 4-methylbenzenesulfonate
CID 102399410

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)propyl methanesulfonate?
The IUPAC name of 2-(3-nitrophenyl)propyl methanesulfonate (CID 139350625) is 2-(3-nitrophenyl)propyl methanesulfonate.
What is the SMILES notation for 2-(3-nitrophenyl)propyl methanesulfonate?
The canonical SMILES for 2-(3-nitrophenyl)propyl methanesulfonate is CC(COS(C)(=O)=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitrophenyl)propyl methanesulfonate?
The InChIKey is NWLDKHDMEPDRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-8(7-16-17(2,14)15)9-4-3-5-10(6-9)11(12)13/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-(3-nitrophenyl)propyl methanesulfonate?
2-(3-nitrophenyl)propyl methanesulfonate has a molecular weight of 259.28 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)propyl methanesulfonate is sourced from PubChem (CID 139350625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).