2-(6-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)sulfonylacetonitrile

C9H10FNO3S — CID 144983219

IUPAC2-(6-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)sulfonylacetonitrile
SMILESCOC1=CC(S(=O)(=O)CC#N)C(F)C=C1
InChIInChI=1S/C9H10FNO3S/c1-14-7-2-3-8(10)9(6-7)15(12,13)5-4-11/h2-3,6,8-9H,5H2,1H3
InChIKeyBENVDDQNPSCEQT-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.73
Rot. Bonds3

About 2-(6-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)sulfonylacetonitrile

2-(6-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)sulfonylacetonitrile (PubChem CID 144983219) has the molecular formula C9H10FNO3S and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-(6-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-(6-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)sulfonylacetonitrile
PubChem CID144983219
Molecular FormulaC9H10FNO3S
Molecular Weight231.25 g/mol
Exact Mass231.04
IUPAC Name2-(6-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)sulfonylacetonitrile
SMILESCOC1=CC(S(=O)(=O)CC#N)C(F)C=C1
InChIInChI=1S/C9H10FNO3S/c1-14-7-2-3-8(10)9(6-7)15(12,13)5-4-11/h2-3,6,8-9H,5H2,1H3
InChIKeyBENVDDQNPSCEQT-UHFFFAOYSA-N
XLogP0.73
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)sulfonylacetonitrile?
The IUPAC name of 2-(6-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)sulfonylacetonitrile (CID 144983219) is 2-(6-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)sulfonylacetonitrile.
What is the SMILES notation for 2-(6-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)sulfonylacetonitrile?
The canonical SMILES for 2-(6-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)sulfonylacetonitrile is COC1=CC(S(=O)(=O)CC#N)C(F)C=C1.
What is the InChIKey of 2-(6-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)sulfonylacetonitrile?
The InChIKey is BENVDDQNPSCEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO3S/c1-14-7-2-3-8(10)9(6-7)15(12,13)5-4-11/h2-3,6,8-9H,5H2,1H3.
What are the key properties of 2-(6-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)sulfonylacetonitrile?
2-(6-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)sulfonylacetonitrile has a molecular weight of 231.25 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-3-methoxycyclohexa-2,4-dien-1-yl)sulfonylacetonitrile is sourced from PubChem (CID 144983219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).