4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane-4-carbonitrile

C13H13BrFNO3S — CID 156684467

IUPAC4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane-4-carbonitrile
SMILESN#CC1(CS(=O)(=O)c2ccc(Br)cc2F)CCOCC1
InChIInChI=1S/C13H13BrFNO3S/c14-10-1-2-12(11(15)7-10)20(17,18)9-13(8-16)3-5-19-6-4-13/h1-2,7H,3-6,9H2
InChIKeyPSXJFKFYCFAVRJ-UHFFFAOYSA-N
MW362.22 g/mol
LogP2.68
Rot. Bonds3

About 4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane-4-carbonitrile

4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane-4-carbonitrile (PubChem CID 156684467) has the molecular formula C13H13BrFNO3S and a molecular weight of 362.22 g/mol. Its IUPAC name is 4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane-4-carbonitrile
PubChem CID156684467
Molecular FormulaC13H13BrFNO3S
Molecular Weight362.22 g/mol
Exact Mass360.98
IUPAC Name4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane-4-carbonitrile
SMILESN#CC1(CS(=O)(=O)c2ccc(Br)cc2F)CCOCC1
InChIInChI=1S/C13H13BrFNO3S/c14-10-1-2-12(11(15)7-10)20(17,18)9-13(8-16)3-5-19-6-4-13/h1-2,7H,3-6,9H2
InChIKeyPSXJFKFYCFAVRJ-UHFFFAOYSA-N
XLogP2.68
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-Bromo-2-fluorophenyl)sulfanylmethyl]-4-methyloxane
CID 156339614
4-[(4-Bromo-2-fluorophenyl)sulfanylmethyl]oxane-4-carbonitrile
CID 156684421
4-[(4-Bromo-2-fluorophenyl)sulfonylmethyl]oxane
CID 156684428
4-[(4-Bromo-3-fluorophenyl)sulfonylmethyl]oxane
CID 156684436
4-[(4-Bromo-2-fluorophenyl)sulfonylmethyl]-4-methyloxane
CID 156684484
4-(4-Fluorophenyl)sulfonyloxane-4-carbonitrile
CID 43519312
4-(2-Fluorophenyl)sulfonyloxane-4-carbonitrile
CID 43519340
4-[(2-Bromo-5-fluorophenyl)sulfonylmethyl]oxane
CID 166287670
4-((4-bromophenylsulfonyl)methyl)tetrahydro-2H-pyran
CID 59495197
4-(4-Bromophenylsulfonyl)-tetrahydro-2H-pyran
CID 59495199
2-(4-Bromophenyl)sulfonyloxane
CID 70501464
4-[(4-Bromophenyl)sulfanylmethoxymethyl]oxane-4-carbonitrile
CID 156339943

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane-4-carbonitrile?
The IUPAC name of 4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane-4-carbonitrile (CID 156684467) is 4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane-4-carbonitrile is N#CC1(CS(=O)(=O)c2ccc(Br)cc2F)CCOCC1.
What is the InChIKey of 4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane-4-carbonitrile?
The InChIKey is PSXJFKFYCFAVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO3S/c14-10-1-2-12(11(15)7-10)20(17,18)9-13(8-16)3-5-19-6-4-13/h1-2,7H,3-6,9H2.
What are the key properties of 4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane-4-carbonitrile?
4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane-4-carbonitrile has a molecular weight of 362.22 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-fluorophenyl)sulfonylmethyl]oxane-4-carbonitrile is sourced from PubChem (CID 156684467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).