3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenoxy]prop-1-en-2-ol

C16H14ClFO5S — CID 143006225

IUPAC3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenoxy]prop-1-en-2-ol
SMILESC=C(O)COc1ccc(F)cc1Oc1ccc(S(C)(=O)=O)cc1Cl
InChIInChI=1S/C16H14ClFO5S/c1-10(19)9-22-15-5-3-11(18)7-16(15)23-14-6-4-12(8-13(14)17)24(2,20)21/h3-8,19H,1,9H2,2H3
InChIKeyRUQKXJZNSPAAKT-UHFFFAOYSA-N
MW372.80 g/mol
LogP4.13
Rot. Bonds6

About 3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenoxy]prop-1-en-2-ol

3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenoxy]prop-1-en-2-ol (PubChem CID 143006225) has the molecular formula C16H14ClFO5S and a molecular weight of 372.80 g/mol. Its IUPAC name is 3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenoxy]prop-1-en-2-ol.

Molecular Properties

Compound Name3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenoxy]prop-1-en-2-ol
PubChem CID143006225
Molecular FormulaC16H14ClFO5S
Molecular Weight372.80 g/mol
Exact Mass372.02
IUPAC Name3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenoxy]prop-1-en-2-ol
SMILESC=C(O)COc1ccc(F)cc1Oc1ccc(S(C)(=O)=O)cc1Cl
InChIInChI=1S/C16H14ClFO5S/c1-10(19)9-22-15-5-3-11(18)7-16(15)23-14-6-4-12(8-13(14)17)24(2,20)21/h3-8,19H,1,9H2,2H3
InChIKeyRUQKXJZNSPAAKT-UHFFFAOYSA-N
XLogP4.13
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.80
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-4-methylsulfonylphenoxy)-4,5-difluorophenol
CID 68843580
sodium;2-[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenoxy]acetic acid;hydride
CID 67346100
2-(2-chloro-4-ethylsulfonylphenoxy)-4-fluoroaniline
CID 69225847
2-[4-chloro-2-(2-chloro-4-ethylsulfonylphenoxy)phenoxy]acetic acid
CID 11338670
(E)-4-(2-chloro-4-methylsulfonylphenoxy)-3-fluorobut-2-en-1-amine
CID 42623112
3-chloro-4-(2,5-difluorophenoxy)benzenesulfonamide
CID 63268736
(2S)-2-[2-(2-chloro-4-methylsulfonylanilino)-4-fluorophenoxy]propanoic acid
CID 58775662
2-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenoxy]acetic acid
CID 54586637
3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-(trifluoromethyl)phenyl]propanoic acid
CID 11625977
2-[4-chloro-2-(2-chloro-4-methylsulfonylphenoxy)-N-methylanilino]acetic acid
CID 11711148
2-(2-bromo-4-fluorophenoxy)-N-(3-methylsulfonylphenyl)acetamide
CID 9354027
2-(2-bromo-4-fluorophenoxy)-N-(4-methylsulfonylphenyl)acetamide
CID 18077210

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenoxy]prop-1-en-2-ol?
The IUPAC name of 3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenoxy]prop-1-en-2-ol (CID 143006225) is 3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenoxy]prop-1-en-2-ol.
What is the SMILES notation for 3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenoxy]prop-1-en-2-ol?
The canonical SMILES for 3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenoxy]prop-1-en-2-ol is C=C(O)COc1ccc(F)cc1Oc1ccc(S(C)(=O)=O)cc1Cl.
What is the InChIKey of 3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenoxy]prop-1-en-2-ol?
The InChIKey is RUQKXJZNSPAAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFO5S/c1-10(19)9-22-15-5-3-11(18)7-16(15)23-14-6-4-12(8-13(14)17)24(2,20)21/h3-8,19H,1,9H2,2H3.
What are the key properties of 3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenoxy]prop-1-en-2-ol?
3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenoxy]prop-1-en-2-ol has a molecular weight of 372.80 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenoxy]prop-1-en-2-ol is sourced from PubChem (CID 143006225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).