1-(4-methylphenyl)sulfonylethyl nitrite

C9H11NO4S — CID 174973113

IUPAC1-(4-methylphenyl)sulfonylethyl nitrite
SMILESCc1ccc(S(=O)(=O)C(C)ON=O)cc1
InChIInChI=1S/C9H11NO4S/c1-7-3-5-9(6-4-7)15(12,13)8(2)14-10-11/h3-6,8H,1-2H3
InChIKeyAFJZAOQSWVUTDO-UHFFFAOYSA-N
MW229.26 g/mol
LogP1.81
Rot. Bonds4

About 1-(4-methylphenyl)sulfonylethyl nitrite

1-(4-methylphenyl)sulfonylethyl nitrite (PubChem CID 174973113) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonylethyl nitrite.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonylethyl nitrite
PubChem CID174973113
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name1-(4-methylphenyl)sulfonylethyl nitrite
SMILESCc1ccc(S(=O)(=O)C(C)ON=O)cc1
InChIInChI=1S/C9H11NO4S/c1-7-3-5-9(6-4-7)15(12,13)8(2)14-10-11/h3-6,8H,1-2H3
InChIKeyAFJZAOQSWVUTDO-UHFFFAOYSA-N
XLogP1.81
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(difluoromethylsulfonyl)-4-methylbenzene;fluoromethane
CID 143485097
1-methyl-4-(1-nitroethylsulfonyl)benzene
CID 12512634
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
1-(1-cyclopropylethylsulfonyl)-4-methylbenzene
CID 135078085
1-chloro-2-[(4-methylphenyl)sulfonyl-nitrosomethyl]benzene
CID 54519335
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934
1-methyl-4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]benzene;1-methyl-4-[4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]phenyl]benzene;1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]benzene;1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]benzene
CID 161103806
methyl 4-methylbenzenesulfonate;tris(2-methylpropyl)phosphane
CID 174735726
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonylethyl nitrite?
The IUPAC name of 1-(4-methylphenyl)sulfonylethyl nitrite (CID 174973113) is 1-(4-methylphenyl)sulfonylethyl nitrite.
What is the SMILES notation for 1-(4-methylphenyl)sulfonylethyl nitrite?
The canonical SMILES for 1-(4-methylphenyl)sulfonylethyl nitrite is Cc1ccc(S(=O)(=O)C(C)ON=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonylethyl nitrite?
The InChIKey is AFJZAOQSWVUTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-7-3-5-9(6-4-7)15(12,13)8(2)14-10-11/h3-6,8H,1-2H3.
What are the key properties of 1-(4-methylphenyl)sulfonylethyl nitrite?
1-(4-methylphenyl)sulfonylethyl nitrite has a molecular weight of 229.26 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonylethyl nitrite is sourced from PubChem (CID 174973113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).