2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]propane-1,3-diol

C12H16F3NO4S — CID 103738506

IUPAC2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]propane-1,3-diol
SMILESCCC(CO)(CO)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO4S/c1-2-11(7-17,8-18)16-9-3-5-10(6-4-9)21(19,20)12(13,14)15/h3-6,16-18H,2,7-8H2,1H3
InChIKeySMHTVOXONKAAGP-UHFFFAOYSA-N
MW327.32 g/mol
LogP1.53
Rot. Bonds6

About 2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]propane-1,3-diol

2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]propane-1,3-diol (PubChem CID 103738506) has the molecular formula C12H16F3NO4S and a molecular weight of 327.32 g/mol. Its IUPAC name is 2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]propane-1,3-diol
PubChem CID103738506
Molecular FormulaC12H16F3NO4S
Molecular Weight327.32 g/mol
Exact Mass327.08
IUPAC Name2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]propane-1,3-diol
SMILESCCC(CO)(CO)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO4S/c1-2-11(7-17,8-18)16-9-3-5-10(6-4-9)21(19,20)12(13,14)15/h3-6,16-18H,2,7-8H2,1H3
InChIKeySMHTVOXONKAAGP-UHFFFAOYSA-N
XLogP1.53
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]propane-1,3-diol?
The IUPAC name of 2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]propane-1,3-diol (CID 103738506) is 2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]propane-1,3-diol is CCC(CO)(CO)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]propane-1,3-diol?
The InChIKey is SMHTVOXONKAAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO4S/c1-2-11(7-17,8-18)16-9-3-5-10(6-4-9)21(19,20)12(13,14)15/h3-6,16-18H,2,7-8H2,1H3.
What are the key properties of 2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]propane-1,3-diol?
2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]propane-1,3-diol has a molecular weight of 327.32 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]propane-1,3-diol is sourced from PubChem (CID 103738506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).