(3R)-4-(4-chloro-2-cyanophenoxy)-3-fluorobutane-1-sulfonic acid

C11H11ClFNO4S — CID 86628727

IUPAC(3R)-4-(4-chloro-2-cyanophenoxy)-3-fluorobutane-1-sulfonic acid
SMILESN#Cc1cc(Cl)ccc1OC[C@H](F)CCS(=O)(=O)O
InChIInChI=1S/C11H11ClFNO4S/c12-9-1-2-11(8(5-9)6-14)18-7-10(13)3-4-19(15,16)17/h1-2,5,10H,3-4,7H2,(H,15,16,17)/t10-/m1/s1
InChIKeyULPPLADAUJQXJS-SNVBAGLBSA-N
MW307.73 g/mol
LogP2.21
Rot. Bonds6

About (3R)-4-(4-chloro-2-cyanophenoxy)-3-fluorobutane-1-sulfonic acid

(3R)-4-(4-chloro-2-cyanophenoxy)-3-fluorobutane-1-sulfonic acid (PubChem CID 86628727) has the molecular formula C11H11ClFNO4S and a molecular weight of 307.73 g/mol. Its IUPAC name is (3R)-4-(4-chloro-2-cyanophenoxy)-3-fluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name(3R)-4-(4-chloro-2-cyanophenoxy)-3-fluorobutane-1-sulfonic acid
PubChem CID86628727
Molecular FormulaC11H11ClFNO4S
Molecular Weight307.73 g/mol
Exact Mass307.01
IUPAC Name(3R)-4-(4-chloro-2-cyanophenoxy)-3-fluorobutane-1-sulfonic acid
SMILESN#Cc1cc(Cl)ccc1OC[C@H](F)CCS(=O)(=O)O
InChIInChI=1S/C11H11ClFNO4S/c12-9-1-2-11(8(5-9)6-14)18-7-10(13)3-4-19(15,16)17/h1-2,5,10H,3-4,7H2,(H,15,16,17)/t10-/m1/s1
InChIKeyULPPLADAUJQXJS-SNVBAGLBSA-N
XLogP2.21
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-Chloro-2-(2-methoxyethoxy)benzonitrile
CID 17821617
(5-Chloro-2-methoxyphenyl)methanesulfonyl chloride
CID 47003152
(E)-2-(5-chloro-2-methoxyphenyl)ethenesulfonyl fluoride
CID 155539158
2-(Benzyloxy)-5-chlorobenzonitrile
CID 1302821
6-Chloro-2H-1-benzopyran-3-sulfonyl chloride
CID 47003560
5-Chloro-2-(2,2,2-trifluoroethoxy)benzonitrile
CID 19075161
5-Chloro-2-[((2S)-2-fluoro-3-hydroxypropyl)oxy]benzonitrile
CID 59516425
[(2R)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropyl] methanesulfonate
CID 59516426
5-chloro-2-[(2S)-2-fluorobutoxy]benzonitrile
CID 59516427
5-chloro-2-[(2R)-2-fluoro-3-hydroxypropoxy]benzonitrile
CID 68421802
5-chloro-2-[(2S)-2-fluoro-3-phenylmethoxypropoxy]benzonitrile
CID 68423425
5-chloro-2-[(2R)-2-fluoro-3-phenylmethoxypropoxy]benzonitrile
CID 68423427

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-chloro-2-cyanophenoxy)-3-fluorobutane-1-sulfonic acid?
The IUPAC name of (3R)-4-(4-chloro-2-cyanophenoxy)-3-fluorobutane-1-sulfonic acid (CID 86628727) is (3R)-4-(4-chloro-2-cyanophenoxy)-3-fluorobutane-1-sulfonic acid.
What is the SMILES notation for (3R)-4-(4-chloro-2-cyanophenoxy)-3-fluorobutane-1-sulfonic acid?
The canonical SMILES for (3R)-4-(4-chloro-2-cyanophenoxy)-3-fluorobutane-1-sulfonic acid is N#Cc1cc(Cl)ccc1OC[C@H](F)CCS(=O)(=O)O.
What is the InChIKey of (3R)-4-(4-chloro-2-cyanophenoxy)-3-fluorobutane-1-sulfonic acid?
The InChIKey is ULPPLADAUJQXJS-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H11ClFNO4S/c12-9-1-2-11(8(5-9)6-14)18-7-10(13)3-4-19(15,16)17/h1-2,5,10H,3-4,7H2,(H,15,16,17)/t10-/m1/s1.
What are the key properties of (3R)-4-(4-chloro-2-cyanophenoxy)-3-fluorobutane-1-sulfonic acid?
(3R)-4-(4-chloro-2-cyanophenoxy)-3-fluorobutane-1-sulfonic acid has a molecular weight of 307.73 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(4-chloro-2-cyanophenoxy)-3-fluorobutane-1-sulfonic acid is sourced from PubChem (CID 86628727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).