4-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]-2-oxoethoxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid

C37H45FO11S — CID 177111986

IUPAC4-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]-2-oxoethoxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid
SMILESCC(C)c1cc(S(=O)(=O)O)cc(C(C)C)c1OC(=O)C1C2CC3C(OC(=O)C31)C2OCC(=O)Oc1ccc(F)c(OC2(C(C)C)CCCC2)c1
InChIInChI=1S/C37H45FO11S/c1-18(2)23-14-22(50(42,43)44)15-24(19(3)4)32(23)47-35(40)30-25-16-26-31(30)36(41)48-34(26)33(25)45-17-29(39)46-21-9-10-27(38)28(13-21)49-37(20(5)6)11-7-8-12-37/h9-10,13-15,18-20,25-26,30-31,33-34H,7-8,11-12,16-17H2,1-6H3,(H,42,43,44)
InChIKeyDSWZDNIQKPSVQC-UHFFFAOYSA-N
MW716.82 g/mol
LogP6.37
Rot. Bonds12

About 4-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]-2-oxoethoxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid

4-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]-2-oxoethoxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid (PubChem CID 177111986) has the molecular formula C37H45FO11S and a molecular weight of 716.82 g/mol. Its IUPAC name is 4-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]-2-oxoethoxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]-2-oxoethoxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid
PubChem CID177111986
Molecular FormulaC37H45FO11S
Molecular Weight716.82 g/mol
Exact Mass716.27
IUPAC Name4-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]-2-oxoethoxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid
SMILESCC(C)c1cc(S(=O)(=O)O)cc(C(C)C)c1OC(=O)C1C2CC3C(OC(=O)C31)C2OCC(=O)Oc1ccc(F)c(OC2(C(C)C)CCCC2)c1
InChIInChI=1S/C37H45FO11S/c1-18(2)23-14-22(50(42,43)44)15-24(19(3)4)32(23)47-35(40)30-25-16-26-31(30)36(41)48-34(26)33(25)45-17-29(39)46-21-9-10-27(38)28(13-21)49-37(20(5)6)11-7-8-12-37/h9-10,13-15,18-20,25-26,30-31,33-34H,7-8,11-12,16-17H2,1-6H3,(H,42,43,44)
InChIKeyDSWZDNIQKPSVQC-UHFFFAOYSA-N
XLogP6.37
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.82
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]-2-oxoethoxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]-2-oxoethoxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid?
The IUPAC name of 4-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]-2-oxoethoxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid (CID 177111986) is 4-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]-2-oxoethoxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid.
What is the SMILES notation for 4-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]-2-oxoethoxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid?
The canonical SMILES for 4-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]-2-oxoethoxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid is CC(C)c1cc(S(=O)(=O)O)cc(C(C)C)c1OC(=O)C1C2CC3C(OC(=O)C31)C2OCC(=O)Oc1ccc(F)c(OC2(C(C)C)CCCC2)c1.
What is the InChIKey of 4-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]-2-oxoethoxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid?
The InChIKey is DSWZDNIQKPSVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45FO11S/c1-18(2)23-14-22(50(42,43)44)15-24(19(3)4)32(23)47-35(40)30-25-16-26-31(30)36(41)48-34(26)33(25)45-17-29(39)46-21-9-10-27(38)28(13-21)49-37(20(5)6)11-7-8-12-37/h9-10,13-15,18-20,25-26,30-31,33-34H,7-8,11-12,16-17H2,1-6H3,(H,42,43,44).
What are the key properties of 4-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]-2-oxoethoxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid?
4-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]-2-oxoethoxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid has a molecular weight of 716.82 g/mol, XLogP of 6.37, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxyphenoxy]-2-oxoethoxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 177111986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).