2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-chloro-dimethyl-λ4-sulfane

C9H15ClF6O5S3 — CID 126660376

IUPAC2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-chloro-dimethyl-λ4-sulfane
SMILESCS(C)(Cl)CCOCCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H15ClF6O5S3/c1-22(2,10)6-5-21-4-3-7(23(17,18)8(11,12)13)24(19,20)9(14,15)16/h7H,3-6H2,1-2H3
InChIKeyDRTTZKUAJSMHLX-UHFFFAOYSA-N
MW448.86 g/mol
LogP2.81
Rot. Bonds8

About 2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-chloro-dimethyl-λ4-sulfane

2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-chloro-dimethyl-λ4-sulfane (PubChem CID 126660376) has the molecular formula C9H15ClF6O5S3 and a molecular weight of 448.86 g/mol. Its IUPAC name is 2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-chloro-dimethyl-λ4-sulfane.

Molecular Properties

Compound Name2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-chloro-dimethyl-λ4-sulfane
PubChem CID126660376
Molecular FormulaC9H15ClF6O5S3
Molecular Weight448.86 g/mol
Exact Mass447.97
IUPAC Name2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-chloro-dimethyl-λ4-sulfane
SMILESCS(C)(Cl)CCOCCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H15ClF6O5S3/c1-22(2,10)6-5-21-4-3-7(23(17,18)8(11,12)13)24(19,20)9(14,15)16/h7H,3-6H2,1-2H3
InChIKeyDRTTZKUAJSMHLX-UHFFFAOYSA-N
XLogP2.81
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.86
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-chloro-dimethyl-λ4-sulfane?
The IUPAC name of 2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-chloro-dimethyl-λ4-sulfane (CID 126660376) is 2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-chloro-dimethyl-λ4-sulfane.
What is the SMILES notation for 2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-chloro-dimethyl-λ4-sulfane?
The canonical SMILES for 2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-chloro-dimethyl-λ4-sulfane is CS(C)(Cl)CCOCCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-chloro-dimethyl-λ4-sulfane?
The InChIKey is DRTTZKUAJSMHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClF6O5S3/c1-22(2,10)6-5-21-4-3-7(23(17,18)8(11,12)13)24(19,20)9(14,15)16/h7H,3-6H2,1-2H3.
What are the key properties of 2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-chloro-dimethyl-λ4-sulfane?
2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-chloro-dimethyl-λ4-sulfane has a molecular weight of 448.86 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-bis(trifluoromethylsulfonyl)propoxy]ethyl-chloro-dimethyl-λ4-sulfane is sourced from PubChem (CID 126660376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).