1,1,1,3,3,3-hexafluoro-2-(naphthalen-1-ylmethyl)propane-2-sulfonic acid

C14H10F6O3S — CID 89249712

IUPAC1,1,1,3,3,3-hexafluoro-2-(naphthalen-1-ylmethyl)propane-2-sulfonic acid
SMILESO=S(=O)(O)C(Cc1cccc2ccccc12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H10F6O3S/c15-13(16,17)12(14(18,19)20,24(21,22)23)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,21,22,23)
InChIKeyQPTZKJWTGFUWIX-UHFFFAOYSA-N
MW372.29 g/mol
LogP4.13
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoro-2-(naphthalen-1-ylmethyl)propane-2-sulfonic acid

1,1,1,3,3,3-hexafluoro-2-(naphthalen-1-ylmethyl)propane-2-sulfonic acid (PubChem CID 89249712) has the molecular formula C14H10F6O3S and a molecular weight of 372.29 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-(naphthalen-1-ylmethyl)propane-2-sulfonic acid.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-(naphthalen-1-ylmethyl)propane-2-sulfonic acid
PubChem CID89249712
Molecular FormulaC14H10F6O3S
Molecular Weight372.29 g/mol
Exact Mass372.03
IUPAC Name1,1,1,3,3,3-hexafluoro-2-(naphthalen-1-ylmethyl)propane-2-sulfonic acid
SMILESO=S(=O)(O)C(Cc1cccc2ccccc12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H10F6O3S/c15-13(16,17)12(14(18,19)20,24(21,22)23)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,21,22,23)
InChIKeyQPTZKJWTGFUWIX-UHFFFAOYSA-N
XLogP4.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2-tetrafluoro-2-(naphthalen-1-ylmethoxy)ethanesulfonic acid
CID 59344324
1-(2-fluoro-2-methylpropyl)naphthalene
CID 118859745
naphthalen-1-amine;trifluoromethanesulfonic acid
CID 175237675
1-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]naphthalene
CID 10551907
2-fluoro-3-naphthalen-1-yl-2-phenylpropan-1-amine
CID 115918085
1-(trifluoromethylsulfanylmethyl)naphthalene
CID 138971770
sodium naphthalen-1-ylmethyl hydrogen sulfate
CID 23620056
2,2-dimethyl-3-naphthalen-1-ylpropanamide
CID 90911277
1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate
CID 58021629
1,1-difluoro-2-[2-(2-naphthalen-1-ylethoxy)-2-oxoethoxy]-2-oxoethanesulfonic acid
CID 87664747
1-(2,2-dimethylpropyl)naphthalene;methane
CID 145304916
1,1,2,2-tetrafluoro-2-naphthalen-1-yloxyethanesulfonic acid
CID 59344322

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(naphthalen-1-ylmethyl)propane-2-sulfonic acid?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(naphthalen-1-ylmethyl)propane-2-sulfonic acid (CID 89249712) is 1,1,1,3,3,3-hexafluoro-2-(naphthalen-1-ylmethyl)propane-2-sulfonic acid.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-(naphthalen-1-ylmethyl)propane-2-sulfonic acid?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-(naphthalen-1-ylmethyl)propane-2-sulfonic acid is O=S(=O)(O)C(Cc1cccc2ccccc12)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-(naphthalen-1-ylmethyl)propane-2-sulfonic acid?
The InChIKey is QPTZKJWTGFUWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6O3S/c15-13(16,17)12(14(18,19)20,24(21,22)23)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,21,22,23).
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-(naphthalen-1-ylmethyl)propane-2-sulfonic acid?
1,1,1,3,3,3-hexafluoro-2-(naphthalen-1-ylmethyl)propane-2-sulfonic acid has a molecular weight of 372.29 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-(naphthalen-1-ylmethyl)propane-2-sulfonic acid is sourced from PubChem (CID 89249712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).