methyl 2-[5-chloro-2-fluoro-4-[[(3S,7R)-5-methyl-5-tricyclo[5.1.0.01,3]octanyl]methoxy]phenyl]sulfonylcyclopentane-1-carboxylate

C23H28ClFO5S — CID 166761463

IUPACmethyl 2-[5-chloro-2-fluoro-4-[[(3S,7R)-5-methyl-5-tricyclo[5.1.0.01,3]octanyl]methoxy]phenyl]sulfonylcyclopentane-1-carboxylate
SMILESCOC(=O)C1CCCC1S(=O)(=O)c1cc(Cl)c(OCC2(C)C[C@@H]3CC34C[C@@H]4C2)cc1F
InChIInChI=1S/C23H28ClFO5S/c1-22(8-13-10-23(13)11-14(23)9-22)12-30-18-7-17(25)20(6-16(18)24)31(27,28)19-5-3-4-15(19)21(26)29-2/h6-7,13-15,19H,3-5,8-12H2,1-2H3/t13-,14+,15?,19?,22?,23?
InChIKeyRFPKSHNFKHJRSV-LNKDVXHISA-N
MW470.99 g/mol
LogP4.80
Rot. Bonds6

About methyl 2-[5-chloro-2-fluoro-4-[[(3S,7R)-5-methyl-5-tricyclo[5.1.0.01,3]octanyl]methoxy]phenyl]sulfonylcyclopentane-1-carboxylate

methyl 2-[5-chloro-2-fluoro-4-[[(3S,7R)-5-methyl-5-tricyclo[5.1.0.01,3]octanyl]methoxy]phenyl]sulfonylcyclopentane-1-carboxylate (PubChem CID 166761463) has the molecular formula C23H28ClFO5S and a molecular weight of 470.99 g/mol. Its IUPAC name is methyl 2-[5-chloro-2-fluoro-4-[[(3S,7R)-5-methyl-5-tricyclo[5.1.0.01,3]octanyl]methoxy]phenyl]sulfonylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-2-fluoro-4-[[(3S,7R)-5-methyl-5-tricyclo[5.1.0.01,3]octanyl]methoxy]phenyl]sulfonylcyclopentane-1-carboxylate
PubChem CID166761463
Molecular FormulaC23H28ClFO5S
Molecular Weight470.99 g/mol
Exact Mass470.13
IUPAC Namemethyl 2-[5-chloro-2-fluoro-4-[[(3S,7R)-5-methyl-5-tricyclo[5.1.0.01,3]octanyl]methoxy]phenyl]sulfonylcyclopentane-1-carboxylate
SMILESCOC(=O)C1CCCC1S(=O)(=O)c1cc(Cl)c(OCC2(C)C[C@@H]3CC34C[C@@H]4C2)cc1F
InChIInChI=1S/C23H28ClFO5S/c1-22(8-13-10-23(13)11-14(23)9-22)12-30-18-7-17(25)20(6-16(18)24)31(27,28)19-5-3-4-15(19)21(26)29-2/h6-7,13-15,19H,3-5,8-12H2,1-2H3/t13-,14+,15?,19?,22?,23?
InChIKeyRFPKSHNFKHJRSV-LNKDVXHISA-N
XLogP4.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.99
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-2-fluoro-4-[[(3S,7R)-5-methyl-5-tricyclo[5.1.0.01,3]octanyl]methoxy]phenyl]sulfonylcyclopentane-1-carboxylate?
The IUPAC name of methyl 2-[5-chloro-2-fluoro-4-[[(3S,7R)-5-methyl-5-tricyclo[5.1.0.01,3]octanyl]methoxy]phenyl]sulfonylcyclopentane-1-carboxylate (CID 166761463) is methyl 2-[5-chloro-2-fluoro-4-[[(3S,7R)-5-methyl-5-tricyclo[5.1.0.01,3]octanyl]methoxy]phenyl]sulfonylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-[5-chloro-2-fluoro-4-[[(3S,7R)-5-methyl-5-tricyclo[5.1.0.01,3]octanyl]methoxy]phenyl]sulfonylcyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-[5-chloro-2-fluoro-4-[[(3S,7R)-5-methyl-5-tricyclo[5.1.0.01,3]octanyl]methoxy]phenyl]sulfonylcyclopentane-1-carboxylate is COC(=O)C1CCCC1S(=O)(=O)c1cc(Cl)c(OCC2(C)C[C@@H]3CC34C[C@@H]4C2)cc1F.
What is the InChIKey of methyl 2-[5-chloro-2-fluoro-4-[[(3S,7R)-5-methyl-5-tricyclo[5.1.0.01,3]octanyl]methoxy]phenyl]sulfonylcyclopentane-1-carboxylate?
The InChIKey is RFPKSHNFKHJRSV-LNKDVXHISA-N. The full InChI is InChI=1S/C23H28ClFO5S/c1-22(8-13-10-23(13)11-14(23)9-22)12-30-18-7-17(25)20(6-16(18)24)31(27,28)19-5-3-4-15(19)21(26)29-2/h6-7,13-15,19H,3-5,8-12H2,1-2H3/t13-,14+,15?,19?,22?,23?.
What are the key properties of methyl 2-[5-chloro-2-fluoro-4-[[(3S,7R)-5-methyl-5-tricyclo[5.1.0.01,3]octanyl]methoxy]phenyl]sulfonylcyclopentane-1-carboxylate?
methyl 2-[5-chloro-2-fluoro-4-[[(3S,7R)-5-methyl-5-tricyclo[5.1.0.01,3]octanyl]methoxy]phenyl]sulfonylcyclopentane-1-carboxylate has a molecular weight of 470.99 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-2-fluoro-4-[[(3S,7R)-5-methyl-5-tricyclo[5.1.0.01,3]octanyl]methoxy]phenyl]sulfonylcyclopentane-1-carboxylate is sourced from PubChem (CID 166761463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).