4-[3,4-bis[(1-ethylcyclopentyl)oxy]-5-iodobenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate

C25H32F4IO7S- — CID 171598008

IUPAC4-[3,4-bis[(1-ethylcyclopentyl)oxy]-5-iodobenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
SMILESCCC1(Oc2cc(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc(I)c2OC2(CC)CCCC2)CCCC1
InChIInChI=1S/C25H33F4IO7S/c1-3-22(9-5-6-10-22)36-19-16-17(15-18(30)20(19)37-23(4-2)11-7-8-12-23)21(31)35-14-13-24(26,27)25(28,29)38(32,33)34/h15-16H,3-14H2,1-2H3,(H,32,33,34)/p-1
InChIKeyOASWFILPVFMBPF-UHFFFAOYSA-M
MW679.49 g/mol
LogP6.81
Rot. Bonds12

About 4-[3,4-bis[(1-ethylcyclopentyl)oxy]-5-iodobenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate

4-[3,4-bis[(1-ethylcyclopentyl)oxy]-5-iodobenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate (PubChem CID 171598008) has the molecular formula C25H32F4IO7S- and a molecular weight of 679.49 g/mol. Its IUPAC name is 4-[3,4-bis[(1-ethylcyclopentyl)oxy]-5-iodobenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate.

Molecular Properties

Compound Name4-[3,4-bis[(1-ethylcyclopentyl)oxy]-5-iodobenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
PubChem CID171598008
Molecular FormulaC25H32F4IO7S-
Molecular Weight679.49 g/mol
Exact Mass679.09
IUPAC Name4-[3,4-bis[(1-ethylcyclopentyl)oxy]-5-iodobenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
SMILESCCC1(Oc2cc(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc(I)c2OC2(CC)CCCC2)CCCC1
InChIInChI=1S/C25H33F4IO7S/c1-3-22(9-5-6-10-22)36-19-16-17(15-18(30)20(19)37-23(4-2)11-7-8-12-23)21(31)35-14-13-24(26,27)25(28,29)38(32,33)34/h15-16H,3-14H2,1-2H3,(H,32,33,34)/p-1
InChIKeyOASWFILPVFMBPF-UHFFFAOYSA-M
XLogP6.81
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.49
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3,4-bis[(1-ethylcyclopentyl)oxy]-5-iodobenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?
The IUPAC name of 4-[3,4-bis[(1-ethylcyclopentyl)oxy]-5-iodobenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate (CID 171598008) is 4-[3,4-bis[(1-ethylcyclopentyl)oxy]-5-iodobenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate.
What is the SMILES notation for 4-[3,4-bis[(1-ethylcyclopentyl)oxy]-5-iodobenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?
The canonical SMILES for 4-[3,4-bis[(1-ethylcyclopentyl)oxy]-5-iodobenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate is CCC1(Oc2cc(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc(I)c2OC2(CC)CCCC2)CCCC1.
What is the InChIKey of 4-[3,4-bis[(1-ethylcyclopentyl)oxy]-5-iodobenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?
The InChIKey is OASWFILPVFMBPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H33F4IO7S/c1-3-22(9-5-6-10-22)36-19-16-17(15-18(30)20(19)37-23(4-2)11-7-8-12-23)21(31)35-14-13-24(26,27)25(28,29)38(32,33)34/h15-16H,3-14H2,1-2H3,(H,32,33,34)/p-1.
What are the key properties of 4-[3,4-bis[(1-ethylcyclopentyl)oxy]-5-iodobenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?
4-[3,4-bis[(1-ethylcyclopentyl)oxy]-5-iodobenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate has a molecular weight of 679.49 g/mol, XLogP of 6.81, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-bis[(1-ethylcyclopentyl)oxy]-5-iodobenzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate is sourced from PubChem (CID 171598008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).