1-fluoro-3-methylsulfonyl-5-propan-2-ylbenzene;1-methoxy-3-methylsulfonyl-5-propan-2-ylbenzene

C21H29FO5S2 — CID 176666160

IUPAC1-fluoro-3-methylsulfonyl-5-propan-2-ylbenzene;1-methoxy-3-methylsulfonyl-5-propan-2-ylbenzene
SMILESCC(C)c1cc(F)cc(S(C)(=O)=O)c1.COc1cc(C(C)C)cc(S(C)(=O)=O)c1
InChIInChI=1S/C11H16O3S.C10H13FO2S/c1-8(2)9-5-10(14-3)7-11(6-9)15(4,12)13;1-7(2)8-4-9(11)6-10(5-8)14(3,12)13/h5-8H,1-4H3;4-7H,1-3H3
InChIKeyWTHVSUDVYBZTAD-UHFFFAOYSA-N
MW444.59 g/mol
LogP4.57
Rot. Bonds5

About 1-fluoro-3-methylsulfonyl-5-propan-2-ylbenzene;1-methoxy-3-methylsulfonyl-5-propan-2-ylbenzene

1-fluoro-3-methylsulfonyl-5-propan-2-ylbenzene;1-methoxy-3-methylsulfonyl-5-propan-2-ylbenzene (PubChem CID 176666160) has the molecular formula C21H29FO5S2 and a molecular weight of 444.59 g/mol. Its IUPAC name is 1-fluoro-3-methylsulfonyl-5-propan-2-ylbenzene;1-methoxy-3-methylsulfonyl-5-propan-2-ylbenzene.

Molecular Properties

Compound Name1-fluoro-3-methylsulfonyl-5-propan-2-ylbenzene;1-methoxy-3-methylsulfonyl-5-propan-2-ylbenzene
PubChem CID176666160
Molecular FormulaC21H29FO5S2
Molecular Weight444.59 g/mol
Exact Mass444.14
IUPAC Name1-fluoro-3-methylsulfonyl-5-propan-2-ylbenzene;1-methoxy-3-methylsulfonyl-5-propan-2-ylbenzene
SMILESCC(C)c1cc(F)cc(S(C)(=O)=O)c1.COc1cc(C(C)C)cc(S(C)(=O)=O)c1
InChIInChI=1S/C11H16O3S.C10H13FO2S/c1-8(2)9-5-10(14-3)7-11(6-9)15(4,12)13;1-7(2)8-4-9(11)6-10(5-8)14(3,12)13/h5-8H,1-4H3;4-7H,1-3H3
InChIKeyWTHVSUDVYBZTAD-UHFFFAOYSA-N
XLogP4.57
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.59
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-methylsulfonyl-5-propan-2-ylbenzene;1-methoxy-3-methylsulfonyl-5-propan-2-ylbenzene?
The IUPAC name of 1-fluoro-3-methylsulfonyl-5-propan-2-ylbenzene;1-methoxy-3-methylsulfonyl-5-propan-2-ylbenzene (CID 176666160) is 1-fluoro-3-methylsulfonyl-5-propan-2-ylbenzene;1-methoxy-3-methylsulfonyl-5-propan-2-ylbenzene.
What is the SMILES notation for 1-fluoro-3-methylsulfonyl-5-propan-2-ylbenzene;1-methoxy-3-methylsulfonyl-5-propan-2-ylbenzene?
The canonical SMILES for 1-fluoro-3-methylsulfonyl-5-propan-2-ylbenzene;1-methoxy-3-methylsulfonyl-5-propan-2-ylbenzene is CC(C)c1cc(F)cc(S(C)(=O)=O)c1.COc1cc(C(C)C)cc(S(C)(=O)=O)c1.
What is the InChIKey of 1-fluoro-3-methylsulfonyl-5-propan-2-ylbenzene;1-methoxy-3-methylsulfonyl-5-propan-2-ylbenzene?
The InChIKey is WTHVSUDVYBZTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S.C10H13FO2S/c1-8(2)9-5-10(14-3)7-11(6-9)15(4,12)13;1-7(2)8-4-9(11)6-10(5-8)14(3,12)13/h5-8H,1-4H3;4-7H,1-3H3.
What are the key properties of 1-fluoro-3-methylsulfonyl-5-propan-2-ylbenzene;1-methoxy-3-methylsulfonyl-5-propan-2-ylbenzene?
1-fluoro-3-methylsulfonyl-5-propan-2-ylbenzene;1-methoxy-3-methylsulfonyl-5-propan-2-ylbenzene has a molecular weight of 444.59 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-methylsulfonyl-5-propan-2-ylbenzene;1-methoxy-3-methylsulfonyl-5-propan-2-ylbenzene is sourced from PubChem (CID 176666160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).