4-(4-bromophenyl)sulfonyloxane-4-carbonitrile

C12H12BrNO3S — CID 43519318

IUPAC4-(4-bromophenyl)sulfonyloxane-4-carbonitrile
SMILESN#CC1(S(=O)(=O)c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C12H12BrNO3S/c13-10-1-3-11(4-2-10)18(15,16)12(9-14)5-7-17-8-6-12/h1-4H,5-8H2
InChIKeyDHAMEUGXUCBDOJ-UHFFFAOYSA-N
MW330.20 g/mol
LogP2.30
Rot. Bonds2

About 4-(4-bromophenyl)sulfonyloxane-4-carbonitrile

4-(4-bromophenyl)sulfonyloxane-4-carbonitrile (PubChem CID 43519318) has the molecular formula C12H12BrNO3S and a molecular weight of 330.20 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfonyloxane-4-carbonitrile.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfonyloxane-4-carbonitrile
PubChem CID43519318
Molecular FormulaC12H12BrNO3S
Molecular Weight330.20 g/mol
Exact Mass328.97
IUPAC Name4-(4-bromophenyl)sulfonyloxane-4-carbonitrile
SMILESN#CC1(S(=O)(=O)c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C12H12BrNO3S/c13-10-1-3-11(4-2-10)18(15,16)12(9-14)5-7-17-8-6-12/h1-4H,5-8H2
InChIKeyDHAMEUGXUCBDOJ-UHFFFAOYSA-N
XLogP2.30
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Bromobenzenesulfonyl)-2-methylpropanenitrile
CID 47002977
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]oxane-4-carbonitrile
CID 156684467
4-(4-Fluorophenyl)sulfonyloxane-4-carbonitrile
CID 43519312
4-(2-Fluorophenyl)sulfonyloxane-4-carbonitrile
CID 43519340
4-(4-Bromophenyl)sulfonyl-4-(methylperoxymethyl)oxane
CID 20735534
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-bromophenyl)sulfonyloxane-4-carbonitrile?
The IUPAC name of 4-(4-bromophenyl)sulfonyloxane-4-carbonitrile (CID 43519318) is 4-(4-bromophenyl)sulfonyloxane-4-carbonitrile.
What is the SMILES notation for 4-(4-bromophenyl)sulfonyloxane-4-carbonitrile?
The canonical SMILES for 4-(4-bromophenyl)sulfonyloxane-4-carbonitrile is N#CC1(S(=O)(=O)c2ccc(Br)cc2)CCOCC1.
What is the InChIKey of 4-(4-bromophenyl)sulfonyloxane-4-carbonitrile?
The InChIKey is DHAMEUGXUCBDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3S/c13-10-1-3-11(4-2-10)18(15,16)12(9-14)5-7-17-8-6-12/h1-4H,5-8H2.
What are the key properties of 4-(4-bromophenyl)sulfonyloxane-4-carbonitrile?
4-(4-bromophenyl)sulfonyloxane-4-carbonitrile has a molecular weight of 330.20 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfonyloxane-4-carbonitrile is sourced from PubChem (CID 43519318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).