5-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol

C40H40Cl2F12N2O4S2 — CID 158630727

IUPAC5-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
SMILESCC(N)(CC(O)CCO)c1ccc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2Cl)cc1.CC(N)(CC(O)CCO)c1ccc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2Cl)cc1
InChIInChI=1S/2C20H20ClF6NO2S/c2*1-18(28,10-13(30)6-7-29)11-2-4-14(5-3-11)31-16-9-12(19(22,23)24)8-15(17(16)21)20(25,26)27/h2*2-5,8-9,13,29-30H,6-7,10,28H2,1H3
InChIKeyHZDUWFSJFJOKPT-UHFFFAOYSA-N
MW975.79 g/mol
LogP11.67
Rot. Bonds14

About 5-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol

5-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol (PubChem CID 158630727) has the molecular formula C40H40Cl2F12N2O4S2 and a molecular weight of 975.79 g/mol. Its IUPAC name is 5-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol.

Molecular Properties

Compound Name5-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
PubChem CID158630727
Molecular FormulaC40H40Cl2F12N2O4S2
Molecular Weight975.79 g/mol
Exact Mass974.16
IUPAC Name5-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
SMILESCC(N)(CC(O)CCO)c1ccc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2Cl)cc1.CC(N)(CC(O)CCO)c1ccc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2Cl)cc1
InChIInChI=1S/2C20H20ClF6NO2S/c2*1-18(28,10-13(30)6-7-29)11-2-4-14(5-3-11)31-16-9-12(19(22,23)24)8-15(17(16)21)20(25,26)27/h2*2-5,8-9,13,29-30H,6-7,10,28H2,1H3
InChIKeyHZDUWFSJFJOKPT-UHFFFAOYSA-N
XLogP11.67
TPSA132.96 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.79
LogP ≤ 511.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

5-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
CID 69466186
5-Amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
CID 87846412

Frequently Asked Questions

What is the IUPAC name of 5-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
The IUPAC name of 5-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol (CID 158630727) is 5-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol.
What is the SMILES notation for 5-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
The canonical SMILES for 5-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol is CC(N)(CC(O)CCO)c1ccc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2Cl)cc1.CC(N)(CC(O)CCO)c1ccc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2Cl)cc1.
What is the InChIKey of 5-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
The InChIKey is HZDUWFSJFJOKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H20ClF6NO2S/c2*1-18(28,10-13(30)6-7-29)11-2-4-14(5-3-11)31-16-9-12(19(22,23)24)8-15(17(16)21)20(25,26)27/h2*2-5,8-9,13,29-30H,6-7,10,28H2,1H3.
What are the key properties of 5-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
5-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol has a molecular weight of 975.79 g/mol, XLogP of 11.67, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol is sourced from PubChem (CID 158630727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).