oxan-2-ylmethyl 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate

C28H34F2O6S — CID 58623290

IUPACoxan-2-ylmethyl 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate
SMILESO=C(OCC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C28H34F2O6S/c29-26(30)6-3-4-21-7-9-22(10-8-21)23-11-13-25(14-12-23)37(32,33)28(15-18-34-19-16-28)27(31)36-20-24-5-1-2-17-35-24/h7-14,24,26H,1-6,15-20H2
InChIKeyQNAQLPFWHAKJHX-UHFFFAOYSA-N
MW536.64 g/mol
LogP5.38
Rot. Bonds10

About oxan-2-ylmethyl 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate

oxan-2-ylmethyl 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate (PubChem CID 58623290) has the molecular formula C28H34F2O6S and a molecular weight of 536.64 g/mol. Its IUPAC name is oxan-2-ylmethyl 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate
PubChem CID58623290
Molecular FormulaC28H34F2O6S
Molecular Weight536.64 g/mol
Exact Mass536.20
IUPAC Nameoxan-2-ylmethyl 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate
SMILESO=C(OCC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C28H34F2O6S/c29-26(30)6-3-4-21-7-9-22(10-8-21)23-11-13-25(14-12-23)37(32,33)28(15-18-34-19-16-28)27(31)36-20-24-5-1-2-17-35-24/h7-14,24,26H,1-6,15-20H2
InChIKeyQNAQLPFWHAKJHX-UHFFFAOYSA-N
XLogP5.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate?
The IUPAC name of oxan-2-ylmethyl 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate (CID 58623290) is oxan-2-ylmethyl 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for oxan-2-ylmethyl 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate?
The canonical SMILES for oxan-2-ylmethyl 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate is O=C(OCC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)F)cc3)cc2)CCOCC1.
What is the InChIKey of oxan-2-ylmethyl 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate?
The InChIKey is QNAQLPFWHAKJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2O6S/c29-26(30)6-3-4-21-7-9-22(10-8-21)23-11-13-25(14-12-23)37(32,33)28(15-18-34-19-16-28)27(31)36-20-24-5-1-2-17-35-24/h7-14,24,26H,1-6,15-20H2.
What are the key properties of oxan-2-ylmethyl 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate?
oxan-2-ylmethyl 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate has a molecular weight of 536.64 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate is sourced from PubChem (CID 58623290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).