1-[2-[chloro(diethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-ol

C12H21ClF6O6S3 — CID 126660341

IUPAC1-[2-[chloro(diethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-ol
SMILESCCS(Cl)(CC)CCOCC(O)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H21ClF6O6S3/c1-3-26(13,4-2)6-5-25-8-9(20)7-10(27(21,22)11(14,15)16)28(23,24)12(17,18)19/h9-10,20H,3-8H2,1-2H3
InChIKeyZWBZHVNRTZDDBS-UHFFFAOYSA-N
MW506.94 g/mol
LogP2.95
Rot. Bonds11

About 1-[2-[chloro(diethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-ol

1-[2-[chloro(diethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-ol (PubChem CID 126660341) has the molecular formula C12H21ClF6O6S3 and a molecular weight of 506.94 g/mol. Its IUPAC name is 1-[2-[chloro(diethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-ol.

Molecular Properties

Compound Name1-[2-[chloro(diethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-ol
PubChem CID126660341
Molecular FormulaC12H21ClF6O6S3
Molecular Weight506.94 g/mol
Exact Mass506.01
IUPAC Name1-[2-[chloro(diethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-ol
SMILESCCS(Cl)(CC)CCOCC(O)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H21ClF6O6S3/c1-3-26(13,4-2)6-5-25-8-9(20)7-10(27(21,22)11(14,15)16)28(23,24)12(17,18)19/h9-10,20H,3-8H2,1-2H3
InChIKeyZWBZHVNRTZDDBS-UHFFFAOYSA-N
XLogP2.95
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.94
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[2-[chloro(diethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-ol?
The IUPAC name of 1-[2-[chloro(diethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-ol (CID 126660341) is 1-[2-[chloro(diethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-ol.
What is the SMILES notation for 1-[2-[chloro(diethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-ol?
The canonical SMILES for 1-[2-[chloro(diethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-ol is CCS(Cl)(CC)CCOCC(O)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-[2-[chloro(diethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-ol?
The InChIKey is ZWBZHVNRTZDDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClF6O6S3/c1-3-26(13,4-2)6-5-25-8-9(20)7-10(27(21,22)11(14,15)16)28(23,24)12(17,18)19/h9-10,20H,3-8H2,1-2H3.
What are the key properties of 1-[2-[chloro(diethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-ol?
1-[2-[chloro(diethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-ol has a molecular weight of 506.94 g/mol, XLogP of 2.95, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[chloro(diethyl)-λ4-sulfanyl]ethoxy]-4,4-bis(trifluoromethylsulfonyl)butan-2-ol is sourced from PubChem (CID 126660341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).