1-fluoro-3-methylsulfonyl-5-propan-2-yloxybenzene

C10H13FO3S — CID 172741131

IUPAC1-fluoro-3-methylsulfonyl-5-propan-2-yloxybenzene
SMILESCC(C)Oc1cc(F)cc(S(C)(=O)=O)c1
InChIInChI=1S/C10H13FO3S/c1-7(2)14-9-4-8(11)5-10(6-9)15(3,12)13/h4-7H,1-3H3
InChIKeyJCSOMUDWMNBPLQ-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.02
Rot. Bonds3

About 1-fluoro-3-methylsulfonyl-5-propan-2-yloxybenzene

1-fluoro-3-methylsulfonyl-5-propan-2-yloxybenzene (PubChem CID 172741131) has the molecular formula C10H13FO3S and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-fluoro-3-methylsulfonyl-5-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-fluoro-3-methylsulfonyl-5-propan-2-yloxybenzene
PubChem CID172741131
Molecular FormulaC10H13FO3S
Molecular Weight232.28 g/mol
Exact Mass232.06
IUPAC Name1-fluoro-3-methylsulfonyl-5-propan-2-yloxybenzene
SMILESCC(C)Oc1cc(F)cc(S(C)(=O)=O)c1
InChIInChI=1S/C10H13FO3S/c1-7(2)14-9-4-8(11)5-10(6-9)15(3,12)13/h4-7H,1-3H3
InChIKeyJCSOMUDWMNBPLQ-UHFFFAOYSA-N
XLogP2.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-methylsulfonyl-5-propan-2-yloxybenzene?
The IUPAC name of 1-fluoro-3-methylsulfonyl-5-propan-2-yloxybenzene (CID 172741131) is 1-fluoro-3-methylsulfonyl-5-propan-2-yloxybenzene.
What is the SMILES notation for 1-fluoro-3-methylsulfonyl-5-propan-2-yloxybenzene?
The canonical SMILES for 1-fluoro-3-methylsulfonyl-5-propan-2-yloxybenzene is CC(C)Oc1cc(F)cc(S(C)(=O)=O)c1.
What is the InChIKey of 1-fluoro-3-methylsulfonyl-5-propan-2-yloxybenzene?
The InChIKey is JCSOMUDWMNBPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FO3S/c1-7(2)14-9-4-8(11)5-10(6-9)15(3,12)13/h4-7H,1-3H3.
What are the key properties of 1-fluoro-3-methylsulfonyl-5-propan-2-yloxybenzene?
1-fluoro-3-methylsulfonyl-5-propan-2-yloxybenzene has a molecular weight of 232.28 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-methylsulfonyl-5-propan-2-yloxybenzene is sourced from PubChem (CID 172741131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).