3-[(4-chlorophenyl)-(3,4-dichlorophenyl)methyl]sulfonyl-1,1,1-trifluoropropane-2,2-diol

C16H12Cl3F3O4S — CID 10367155

IUPAC3-[(4-chlorophenyl)-(3,4-dichlorophenyl)methyl]sulfonyl-1,1,1-trifluoropropane-2,2-diol
SMILESO=S(=O)(CC(O)(O)C(F)(F)F)C(c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl3F3O4S/c17-11-4-1-9(2-5-11)14(10-3-6-12(18)13(19)7-10)27(25,26)8-15(23,24)16(20,21)22/h1-7,14,23-24H,8H2
InChIKeyZEMQBCJPBNXDFU-UHFFFAOYSA-N
MW463.69 g/mol
LogP4.39
Rot. Bonds5

About 3-[(4-chlorophenyl)-(3,4-dichlorophenyl)methyl]sulfonyl-1,1,1-trifluoropropane-2,2-diol

3-[(4-chlorophenyl)-(3,4-dichlorophenyl)methyl]sulfonyl-1,1,1-trifluoropropane-2,2-diol (PubChem CID 10367155) has the molecular formula C16H12Cl3F3O4S and a molecular weight of 463.69 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-(3,4-dichlorophenyl)methyl]sulfonyl-1,1,1-trifluoropropane-2,2-diol.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-(3,4-dichlorophenyl)methyl]sulfonyl-1,1,1-trifluoropropane-2,2-diol
PubChem CID10367155
Molecular FormulaC16H12Cl3F3O4S
Molecular Weight463.69 g/mol
Exact Mass461.95
IUPAC Name3-[(4-chlorophenyl)-(3,4-dichlorophenyl)methyl]sulfonyl-1,1,1-trifluoropropane-2,2-diol
SMILESO=S(=O)(CC(O)(O)C(F)(F)F)C(c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl3F3O4S/c17-11-4-1-9(2-5-11)14(10-3-6-12(18)13(19)7-10)27(25,26)8-15(23,24)16(20,21)22/h1-7,14,23-24H,8H2
InChIKeyZEMQBCJPBNXDFU-UHFFFAOYSA-N
XLogP4.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.69
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3,4-dichlorophenyl)-hydroxymethanesulfonic acid
CID 103574429
1-[1-(4-chlorophenyl)ethylsulfonyl]-2-methylpropan-2-ol
CID 111435441
(1S)-2-(4-chlorophenyl)sulfonyl-1-(3,4-dichlorophenyl)ethanol
CID 7085860
(4-chloro-3-fluorophenyl)-hydroxymethanesulfonic acid
CID 103574107
(2R)-2-(3,4-dichlorophenyl)propan-1-ol
CID 97044410
2-(4-chlorophenyl)-1-(3,4-dichlorophenyl)ethanol
CID 61080644
[1-(3-chloro-4-fluorophenyl)-2-fluoroethyl] trifluoromethanesulfonate
CID 118361867
4-[(2R)-butan-2-yl]-1,2-dichlorobenzene
CID 118120399
4-butan-2-yl-1,2-dichlorobenzene
CID 22095706
N-[1-(3,4-dichlorophenyl)ethyl]-2,2,2-trifluoroacetamide
CID 62490766
(1S)-1-(3,4-dichlorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 93268532
1-[bis(4-chlorophenyl)methylsulfonyl]-4-(3,4-dimethoxyphenyl)-3,3-difluorobutan-2-one
CID 10098869

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-(3,4-dichlorophenyl)methyl]sulfonyl-1,1,1-trifluoropropane-2,2-diol?
The IUPAC name of 3-[(4-chlorophenyl)-(3,4-dichlorophenyl)methyl]sulfonyl-1,1,1-trifluoropropane-2,2-diol (CID 10367155) is 3-[(4-chlorophenyl)-(3,4-dichlorophenyl)methyl]sulfonyl-1,1,1-trifluoropropane-2,2-diol.
What is the SMILES notation for 3-[(4-chlorophenyl)-(3,4-dichlorophenyl)methyl]sulfonyl-1,1,1-trifluoropropane-2,2-diol?
The canonical SMILES for 3-[(4-chlorophenyl)-(3,4-dichlorophenyl)methyl]sulfonyl-1,1,1-trifluoropropane-2,2-diol is O=S(=O)(CC(O)(O)C(F)(F)F)C(c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(4-chlorophenyl)-(3,4-dichlorophenyl)methyl]sulfonyl-1,1,1-trifluoropropane-2,2-diol?
The InChIKey is ZEMQBCJPBNXDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3F3O4S/c17-11-4-1-9(2-5-11)14(10-3-6-12(18)13(19)7-10)27(25,26)8-15(23,24)16(20,21)22/h1-7,14,23-24H,8H2.
What are the key properties of 3-[(4-chlorophenyl)-(3,4-dichlorophenyl)methyl]sulfonyl-1,1,1-trifluoropropane-2,2-diol?
3-[(4-chlorophenyl)-(3,4-dichlorophenyl)methyl]sulfonyl-1,1,1-trifluoropropane-2,2-diol has a molecular weight of 463.69 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-(3,4-dichlorophenyl)methyl]sulfonyl-1,1,1-trifluoropropane-2,2-diol is sourced from PubChem (CID 10367155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).