propan-2-yl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfinyloxane-4-carboxylate

C25H27F5O4S — CID 142845770

IUPACpropan-2-yl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfinyloxane-4-carboxylate
SMILESCC(C)OC(=O)C1(S(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C25H27F5O4S/c1-17(2)34-22(31)23(13-15-33-16-14-23)35(32)21-9-7-20(8-10-21)19-5-3-18(4-6-19)11-12-24(26,27)25(28,29)30/h3-10,17H,11-16H2,1-2H3
InChIKeyIVORXUKFUQHEAR-UHFFFAOYSA-N
MW518.54 g/mol
LogP6.09
Rot. Bonds8

About propan-2-yl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfinyloxane-4-carboxylate

propan-2-yl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfinyloxane-4-carboxylate (PubChem CID 142845770) has the molecular formula C25H27F5O4S and a molecular weight of 518.54 g/mol. Its IUPAC name is propan-2-yl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfinyloxane-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfinyloxane-4-carboxylate
PubChem CID142845770
Molecular FormulaC25H27F5O4S
Molecular Weight518.54 g/mol
Exact Mass518.16
IUPAC Namepropan-2-yl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfinyloxane-4-carboxylate
SMILESCC(C)OC(=O)C1(S(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C25H27F5O4S/c1-17(2)34-22(31)23(13-15-33-16-14-23)35(32)21-9-7-20(8-10-21)19-5-3-18(4-6-19)11-12-24(26,27)25(28,29)30/h3-10,17H,11-16H2,1-2H3
InChIKeyIVORXUKFUQHEAR-UHFFFAOYSA-N
XLogP6.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfinyloxane-4-carboxylate?
The IUPAC name of propan-2-yl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfinyloxane-4-carboxylate (CID 142845770) is propan-2-yl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfinyloxane-4-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfinyloxane-4-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfinyloxane-4-carboxylate is CC(C)OC(=O)C1(S(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCOCC1.
What is the InChIKey of propan-2-yl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfinyloxane-4-carboxylate?
The InChIKey is IVORXUKFUQHEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F5O4S/c1-17(2)34-22(31)23(13-15-33-16-14-23)35(32)21-9-7-20(8-10-21)19-5-3-18(4-6-19)11-12-24(26,27)25(28,29)30/h3-10,17H,11-16H2,1-2H3.
What are the key properties of propan-2-yl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfinyloxane-4-carboxylate?
propan-2-yl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfinyloxane-4-carboxylate has a molecular weight of 518.54 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfinyloxane-4-carboxylate is sourced from PubChem (CID 142845770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).