4-(3-cyclopropylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane

C22H25FO5S2 — CID 118432469

IUPAC4-(3-cyclopropylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane
SMILESCC1(S(=O)(=O)c2cccc(C3CC3)c2)CCOC(c2ccc(S(C)(=O)=O)cc2F)C1
InChIInChI=1S/C22H25FO5S2/c1-22(30(26,27)18-5-3-4-16(12-18)15-6-7-15)10-11-28-21(14-22)19-9-8-17(13-20(19)23)29(2,24)25/h3-5,8-9,12-13,15,21H,6-7,10-11,14H2,1-2H3
InChIKeyYPUUFVRWUKGJOV-UHFFFAOYSA-N
MW452.57 g/mol
LogP4.19
Rot. Bonds5

About 4-(3-cyclopropylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane

4-(3-cyclopropylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane (PubChem CID 118432469) has the molecular formula C22H25FO5S2 and a molecular weight of 452.57 g/mol. Its IUPAC name is 4-(3-cyclopropylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane.

Molecular Properties

Compound Name4-(3-cyclopropylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane
PubChem CID118432469
Molecular FormulaC22H25FO5S2
Molecular Weight452.57 g/mol
Exact Mass452.11
IUPAC Name4-(3-cyclopropylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane
SMILESCC1(S(=O)(=O)c2cccc(C3CC3)c2)CCOC(c2ccc(S(C)(=O)=O)cc2F)C1
InChIInChI=1S/C22H25FO5S2/c1-22(30(26,27)18-5-3-4-16(12-18)15-6-7-15)10-11-28-21(14-22)19-9-8-17(13-20(19)23)29(2,24)25/h3-5,8-9,12-13,15,21H,6-7,10-11,14H2,1-2H3
InChIKeyYPUUFVRWUKGJOV-UHFFFAOYSA-N
XLogP4.19
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopropylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane?
The IUPAC name of 4-(3-cyclopropylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane (CID 118432469) is 4-(3-cyclopropylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane.
What is the SMILES notation for 4-(3-cyclopropylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane?
The canonical SMILES for 4-(3-cyclopropylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane is CC1(S(=O)(=O)c2cccc(C3CC3)c2)CCOC(c2ccc(S(C)(=O)=O)cc2F)C1.
What is the InChIKey of 4-(3-cyclopropylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane?
The InChIKey is YPUUFVRWUKGJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FO5S2/c1-22(30(26,27)18-5-3-4-16(12-18)15-6-7-15)10-11-28-21(14-22)19-9-8-17(13-20(19)23)29(2,24)25/h3-5,8-9,12-13,15,21H,6-7,10-11,14H2,1-2H3.
What are the key properties of 4-(3-cyclopropylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane?
4-(3-cyclopropylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane has a molecular weight of 452.57 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopropylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane is sourced from PubChem (CID 118432469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).