4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate

C25H30FO6S- — CID 177112256

IUPAC4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(F)c(OC2(C(C)C)CCCC2)c1
InChIInChI=1S/C25H31FO6S/c1-15(2)19-14-21(17(5)12-23(19)33(28,29)30)31-24(27)18-8-9-20(26)22(13-18)32-25(16(3)4)10-6-7-11-25/h8-9,12-16H,6-7,10-11H2,1-5H3,(H,28,29,30)/p-1
InChIKeyWPZPPWMIFVNQOK-UHFFFAOYSA-M
MW477.57 g/mol
LogP5.73
Rot. Bonds7

About 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate

4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate (PubChem CID 177112256) has the molecular formula C25H30FO6S- and a molecular weight of 477.57 g/mol. Its IUPAC name is 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate.

Molecular Properties

Compound Name4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
PubChem CID177112256
Molecular FormulaC25H30FO6S-
Molecular Weight477.57 g/mol
Exact Mass477.18
IUPAC Name4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(F)c(OC2(C(C)C)CCCC2)c1
InChIInChI=1S/C25H31FO6S/c1-15(2)19-14-21(17(5)12-23(19)33(28,29)30)31-24(27)18-8-9-20(26)22(13-18)32-25(16(3)4)10-6-7-11-25/h8-9,12-16H,6-7,10-11H2,1-5H3,(H,28,29,30)/p-1
InChIKeyWPZPPWMIFVNQOK-UHFFFAOYSA-M
XLogP5.73
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364160
4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58364161
4-Benzoyloxy-2,3,5-trifluoro-6-prop-1-en-2-ylbenzenesulfonic acid
CID 174331786
3-Fluoro-6-(2-propan-2-ylphenoxy)carbonylbenzene-1,2-disulfonic acid
CID 174709135
2,3-Difluoro-6-propan-2-yl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 176605049
2,3,5,6-Tetrafluoro-4-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxybenzenesulfonate
CID 176607363
2-[3-(2-Cyclohexylpropan-2-yloxy)-4-fluorobenzoyl]oxyethanesulfonate
CID 177111087
2-[3-(1-Propan-2-ylcyclohexyl)oxy-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
CID 177111116
5-Methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxybenzenesulfonate
CID 177111209
2-[3-(2-Cyclohexylpropan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
CID 177111240
4-[4-Fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybenzenesulfonate
CID 177111329
4-[4-Fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 177111355

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
The IUPAC name of 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate (CID 177112256) is 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate.
What is the SMILES notation for 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
The canonical SMILES for 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate is Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(F)c(OC2(C(C)C)CCCC2)c1.
What is the InChIKey of 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
The InChIKey is WPZPPWMIFVNQOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H31FO6S/c1-15(2)19-14-21(17(5)12-23(19)33(28,29)30)31-24(27)18-8-9-20(26)22(13-18)32-25(16(3)4)10-6-7-11-25/h8-9,12-16H,6-7,10-11H2,1-5H3,(H,28,29,30)/p-1.
What are the key properties of 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate?
4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate has a molecular weight of 477.57 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate is sourced from PubChem (CID 177112256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).