methyl 2-[4-(1-adamantylmethoxy)-2-fluoro-5-methylphenyl]sulfinylcyclopentane-1-carboxylate

C25H33FO4S — CID 126636832

IUPACmethyl 2-[4-(1-adamantylmethoxy)-2-fluoro-5-methylphenyl]sulfinylcyclopentane-1-carboxylate
SMILESCOC(=O)C1CCCC1S(=O)c1cc(C)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C25H33FO4S/c1-15-6-23(31(28)22-5-3-4-19(22)24(27)29-2)20(26)10-21(15)30-14-25-11-16-7-17(12-25)9-18(8-16)13-25/h6,10,16-19,22H,3-5,7-9,11-14H2,1-2H3
InChIKeyFNBVCAGYNVLQKG-UHFFFAOYSA-N
MW448.60 g/mol
LogP5.18
Rot. Bonds6

About methyl 2-[4-(1-adamantylmethoxy)-2-fluoro-5-methylphenyl]sulfinylcyclopentane-1-carboxylate

methyl 2-[4-(1-adamantylmethoxy)-2-fluoro-5-methylphenyl]sulfinylcyclopentane-1-carboxylate (PubChem CID 126636832) has the molecular formula C25H33FO4S and a molecular weight of 448.60 g/mol. Its IUPAC name is methyl 2-[4-(1-adamantylmethoxy)-2-fluoro-5-methylphenyl]sulfinylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(1-adamantylmethoxy)-2-fluoro-5-methylphenyl]sulfinylcyclopentane-1-carboxylate
PubChem CID126636832
Molecular FormulaC25H33FO4S
Molecular Weight448.60 g/mol
Exact Mass448.21
IUPAC Namemethyl 2-[4-(1-adamantylmethoxy)-2-fluoro-5-methylphenyl]sulfinylcyclopentane-1-carboxylate
SMILESCOC(=O)C1CCCC1S(=O)c1cc(C)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C25H33FO4S/c1-15-6-23(31(28)22-5-3-4-19(22)24(27)29-2)20(26)10-21(15)30-14-25-11-16-7-17(12-25)9-18(8-16)13-25/h6,10,16-19,22H,3-5,7-9,11-14H2,1-2H3
InChIKeyFNBVCAGYNVLQKG-UHFFFAOYSA-N
XLogP5.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1-adamantylmethoxy)-2-fluoro-5-methylphenyl]sulfinylcyclopentane-1-carboxylate?
The IUPAC name of methyl 2-[4-(1-adamantylmethoxy)-2-fluoro-5-methylphenyl]sulfinylcyclopentane-1-carboxylate (CID 126636832) is methyl 2-[4-(1-adamantylmethoxy)-2-fluoro-5-methylphenyl]sulfinylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-[4-(1-adamantylmethoxy)-2-fluoro-5-methylphenyl]sulfinylcyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-[4-(1-adamantylmethoxy)-2-fluoro-5-methylphenyl]sulfinylcyclopentane-1-carboxylate is COC(=O)C1CCCC1S(=O)c1cc(C)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of methyl 2-[4-(1-adamantylmethoxy)-2-fluoro-5-methylphenyl]sulfinylcyclopentane-1-carboxylate?
The InChIKey is FNBVCAGYNVLQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FO4S/c1-15-6-23(31(28)22-5-3-4-19(22)24(27)29-2)20(26)10-21(15)30-14-25-11-16-7-17(12-25)9-18(8-16)13-25/h6,10,16-19,22H,3-5,7-9,11-14H2,1-2H3.
What are the key properties of methyl 2-[4-(1-adamantylmethoxy)-2-fluoro-5-methylphenyl]sulfinylcyclopentane-1-carboxylate?
methyl 2-[4-(1-adamantylmethoxy)-2-fluoro-5-methylphenyl]sulfinylcyclopentane-1-carboxylate has a molecular weight of 448.60 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1-adamantylmethoxy)-2-fluoro-5-methylphenyl]sulfinylcyclopentane-1-carboxylate is sourced from PubChem (CID 126636832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).