4-(3-butan-2-yl-5-propan-2-ylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane

C26H35FO5S2 — CID 123535794

IUPAC4-(3-butan-2-yl-5-propan-2-ylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane
SMILESCCC(C)c1cc(C(C)C)cc(S(=O)(=O)C2(C)CCOC(c3ccc(S(C)(=O)=O)cc3F)C2)c1
InChIInChI=1S/C26H35FO5S2/c1-7-18(4)20-12-19(17(2)3)13-22(14-20)34(30,31)26(5)10-11-32-25(16-26)23-9-8-21(15-24(23)27)33(6,28)29/h8-9,12-15,17-18,25H,7,10-11,16H2,1-6H3
InChIKeyXNZYRAKTHXQPJH-UHFFFAOYSA-N
MW510.69 g/mol
LogP5.95
Rot. Bonds7

About 4-(3-butan-2-yl-5-propan-2-ylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane

4-(3-butan-2-yl-5-propan-2-ylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane (PubChem CID 123535794) has the molecular formula C26H35FO5S2 and a molecular weight of 510.69 g/mol. Its IUPAC name is 4-(3-butan-2-yl-5-propan-2-ylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane.

Molecular Properties

Compound Name4-(3-butan-2-yl-5-propan-2-ylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane
PubChem CID123535794
Molecular FormulaC26H35FO5S2
Molecular Weight510.69 g/mol
Exact Mass510.19
IUPAC Name4-(3-butan-2-yl-5-propan-2-ylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane
SMILESCCC(C)c1cc(C(C)C)cc(S(=O)(=O)C2(C)CCOC(c3ccc(S(C)(=O)=O)cc3F)C2)c1
InChIInChI=1S/C26H35FO5S2/c1-7-18(4)20-12-19(17(2)3)13-22(14-20)34(30,31)26(5)10-11-32-25(16-26)23-9-8-21(15-24(23)27)33(6,28)29/h8-9,12-15,17-18,25H,7,10-11,16H2,1-6H3
InChIKeyXNZYRAKTHXQPJH-UHFFFAOYSA-N
XLogP5.95
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.69
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(3-butan-2-yl-5-propan-2-ylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane with MolForge

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Related Compounds

US9771320, Example 73
CID 118220699
[(1R,5R,6S)-5,6-bis(benzenesulfonyl)-3-fluorocyclohex-2-en-1-yl]oxymethylbenzene
CID 134854229
6,6-dicyclohexyl-3-methoxy-3-(4-methylsulfonylphenyl)-2H-pyran
CID 76326121
4-[3-[4-[(4-Fluorophenyl)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane
CID 9866168
1-[4-[3-Fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-thione
CID 18996072
4-[3-[4-(4-Fluorophenyl)sulfonylphenyl]sulfonylphenyl]-4-methoxyoxane
CID 19106763
4-[3-[4-[1-(4-Fluorophenyl)ethyl]phenyl]sulfanylphenyl]-4-methoxyoxane
CID 19106767
4-[3-[4-(4-Fluorophenyl)sulfonylphenyl]sulfanylphenyl]-4-methoxyoxane
CID 19106777
4-[3-[4-[1-(4-Fluorophenyl)-1-methoxyethyl]phenyl]sulfanylphenyl]-4-methoxyoxane
CID 19106790
O-{4-[5-fluoro-3-(4-methoxytetrahydropyran-4-yl)phenylthio]benzyl}hydroxylamine
CID 19379934
4-(3-Benzylsulfanyl-5-fluorophenyl)-4-methoxyoxane
CID 19785595
1-[4-[3-Fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-2-methylpropan-1-ol
CID 53763359

Frequently Asked Questions

What is the IUPAC name of 4-(3-butan-2-yl-5-propan-2-ylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane?
The IUPAC name of 4-(3-butan-2-yl-5-propan-2-ylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane (CID 123535794) is 4-(3-butan-2-yl-5-propan-2-ylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane.
What is the SMILES notation for 4-(3-butan-2-yl-5-propan-2-ylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane?
The canonical SMILES for 4-(3-butan-2-yl-5-propan-2-ylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane is CCC(C)c1cc(C(C)C)cc(S(=O)(=O)C2(C)CCOC(c3ccc(S(C)(=O)=O)cc3F)C2)c1.
What is the InChIKey of 4-(3-butan-2-yl-5-propan-2-ylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane?
The InChIKey is XNZYRAKTHXQPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FO5S2/c1-7-18(4)20-12-19(17(2)3)13-22(14-20)34(30,31)26(5)10-11-32-25(16-26)23-9-8-21(15-24(23)27)33(6,28)29/h8-9,12-15,17-18,25H,7,10-11,16H2,1-6H3.
What are the key properties of 4-(3-butan-2-yl-5-propan-2-ylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane?
4-(3-butan-2-yl-5-propan-2-ylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane has a molecular weight of 510.69 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butan-2-yl-5-propan-2-ylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane is sourced from PubChem (CID 123535794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).