methyl (3-nitronaphthalen-1-yl)methanesulfinate

C12H11NO4S — CID 121012204

IUPACmethyl (3-nitronaphthalen-1-yl)methanesulfinate
SMILESCOS(=O)Cc1cc([N+](=O)[O-])cc2ccccc12
InChIInChI=1S/C12H11NO4S/c1-17-18(16)8-10-7-11(13(14)15)6-9-4-2-3-5-12(9)10/h2-7H,8H2,1H3
InChIKeyIMLAMSADUYCFFZ-UHFFFAOYSA-N
MW265.29 g/mol
LogP2.56
Rot. Bonds4

About methyl (3-nitronaphthalen-1-yl)methanesulfinate

methyl (3-nitronaphthalen-1-yl)methanesulfinate (PubChem CID 121012204) has the molecular formula C12H11NO4S and a molecular weight of 265.29 g/mol. Its IUPAC name is methyl (3-nitronaphthalen-1-yl)methanesulfinate.

Molecular Properties

Compound Namemethyl (3-nitronaphthalen-1-yl)methanesulfinate
PubChem CID121012204
Molecular FormulaC12H11NO4S
Molecular Weight265.29 g/mol
Exact Mass265.04
IUPAC Namemethyl (3-nitronaphthalen-1-yl)methanesulfinate
SMILESCOS(=O)Cc1cc([N+](=O)[O-])cc2ccccc12
InChIInChI=1S/C12H11NO4S/c1-17-18(16)8-10-7-11(13(14)15)6-9-4-2-3-5-12(9)10/h2-7H,8H2,1H3
InChIKeyIMLAMSADUYCFFZ-UHFFFAOYSA-N
XLogP2.56
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(bromomethyl)-3-nitronaphthalene
CID 12749181
1-chloro-3-nitronaphthalene
CID 13462997
methyl 3-nitronaphthalene-1-carboxylate;3-nitronaphthalene-1-carboxylic acid
CID 160751815
3-nitroanthracen-9-ol
CID 22457424
N-methyl-3-nitronaphthalene-1-carboxamide
CID 54231146
2-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-1-methoxy-4-nitrobenzene
CID 99833053
1-methyl-4-nitrobenzene;3-methylphenanthrene
CID 91179240
1-methoxy-2-nitronaphthalene
CID 10899709
ethyl 6-isocyano-1-[(3-nitronaphthalen-1-yl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172528625
9-(6-nitronaphthalen-2-yl)anthracene
CID 174679539
6-nitro-1-(6-nitronaphthalen-1-yl)naphthalene
CID 174928469
3,5-dinitrobenzoic acid;2-(naphthalen-1-ylmethyl)phenol
CID 71387613

Frequently Asked Questions

What is the IUPAC name of methyl (3-nitronaphthalen-1-yl)methanesulfinate?
The IUPAC name of methyl (3-nitronaphthalen-1-yl)methanesulfinate (CID 121012204) is methyl (3-nitronaphthalen-1-yl)methanesulfinate.
What is the SMILES notation for methyl (3-nitronaphthalen-1-yl)methanesulfinate?
The canonical SMILES for methyl (3-nitronaphthalen-1-yl)methanesulfinate is COS(=O)Cc1cc([N+](=O)[O-])cc2ccccc12.
What is the InChIKey of methyl (3-nitronaphthalen-1-yl)methanesulfinate?
The InChIKey is IMLAMSADUYCFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S/c1-17-18(16)8-10-7-11(13(14)15)6-9-4-2-3-5-12(9)10/h2-7H,8H2,1H3.
What are the key properties of methyl (3-nitronaphthalen-1-yl)methanesulfinate?
methyl (3-nitronaphthalen-1-yl)methanesulfinate has a molecular weight of 265.29 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3-nitronaphthalen-1-yl)methanesulfinate is sourced from PubChem (CID 121012204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).