pentafluoro-[4-[(3-methylphenoxy)methyl]phenyl]-λ6-sulfane

C14H13F5OS — CID 177287975

IUPACpentafluoro-[4-[(3-methylphenoxy)methyl]phenyl]-λ6-sulfane
SMILESCc1cccc(OCc2ccc(S(F)(F)(F)(F)F)cc2)c1
InChIInChI=1S/C14H13F5OS/c1-11-3-2-4-13(9-11)20-10-12-5-7-14(8-6-12)21(15,16,17,18)19/h2-9H,10H2,1H3
InChIKeySFPQOEVWLBKABY-UHFFFAOYSA-N
MW324.31 g/mol
LogP6.23
Rot. Bonds4

About pentafluoro-[4-[(3-methylphenoxy)methyl]phenyl]-λ6-sulfane

pentafluoro-[4-[(3-methylphenoxy)methyl]phenyl]-λ6-sulfane (PubChem CID 177287975) has the molecular formula C14H13F5OS and a molecular weight of 324.31 g/mol. Its IUPAC name is pentafluoro-[4-[(3-methylphenoxy)methyl]phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-[(3-methylphenoxy)methyl]phenyl]-λ6-sulfane
PubChem CID177287975
Molecular FormulaC14H13F5OS
Molecular Weight324.31 g/mol
Exact Mass324.06
IUPAC Namepentafluoro-[4-[(3-methylphenoxy)methyl]phenyl]-λ6-sulfane
SMILESCc1cccc(OCc2ccc(S(F)(F)(F)(F)F)cc2)c1
InChIInChI=1S/C14H13F5OS/c1-11-3-2-4-13(9-11)20-10-12-5-7-14(8-6-12)21(15,16,17,18)19/h2-9H,10H2,1H3
InChIKeySFPQOEVWLBKABY-UHFFFAOYSA-N
XLogP6.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.31
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(3-methylphenoxy)methyl]aniline
CID 16789694
1-iodo-4-[(3-methylphenoxy)methyl]benzene
CID 65490135
1,3-dimethyl-5-[(3-methylphenoxy)methyl]benzene
CID 60644540
4-[(3-methylphenoxy)methyl]benzene-1,2-diol
CID 117220373
2-bromo-1-methyl-4-[(3-methylphenoxy)methyl]benzene
CID 117221819
2-methyl-5-[(3-methylphenoxy)methyl]phenol
CID 117221818
2-fluoro-1-methoxy-4-[(3-methylphenoxy)methyl]benzene
CID 60627922
3-[(3-methylphenyl)methoxy]phenol
CID 39243397
1-chloro-3-[(4-methylphenyl)methoxy]benzene
CID 60627875
N-methyl-1-[3-[(3-methylphenoxy)methyl]phenyl]methanamine
CID 55077028
potassium trifluoro-[3-[(4-methylphenyl)methoxy]phenyl]boranuide
CID 63678267
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989

Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-[(3-methylphenoxy)methyl]phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-[(3-methylphenoxy)methyl]phenyl]-λ6-sulfane (CID 177287975) is pentafluoro-[4-[(3-methylphenoxy)methyl]phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-[(3-methylphenoxy)methyl]phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-[(3-methylphenoxy)methyl]phenyl]-λ6-sulfane is Cc1cccc(OCc2ccc(S(F)(F)(F)(F)F)cc2)c1.
What is the InChIKey of pentafluoro-[4-[(3-methylphenoxy)methyl]phenyl]-λ6-sulfane?
The InChIKey is SFPQOEVWLBKABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F5OS/c1-11-3-2-4-13(9-11)20-10-12-5-7-14(8-6-12)21(15,16,17,18)19/h2-9H,10H2,1H3.
What are the key properties of pentafluoro-[4-[(3-methylphenoxy)methyl]phenyl]-λ6-sulfane?
pentafluoro-[4-[(3-methylphenoxy)methyl]phenyl]-λ6-sulfane has a molecular weight of 324.31 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-[(3-methylphenoxy)methyl]phenyl]-λ6-sulfane is sourced from PubChem (CID 177287975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).