2-(3,3,3-trifluoropropylsulfonyl)heptanoate

C10H16F3O4S- — CID 150787717

IUPAC2-(3,3,3-trifluoropropylsulfonyl)heptanoate
SMILESCCCCCC(C(=O)[O-])S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C10H17F3O4S/c1-2-3-4-5-8(9(14)15)18(16,17)7-6-10(11,12)13/h8H,2-7H2,1H3,(H,14,15)/p-1
InChIKeyKDEXTMYSUQGVKA-UHFFFAOYSA-M
MW289.30 g/mol
LogP1.05
Rot. Bonds8

About 2-(3,3,3-trifluoropropylsulfonyl)heptanoate

2-(3,3,3-trifluoropropylsulfonyl)heptanoate (PubChem CID 150787717) has the molecular formula C10H16F3O4S- and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropylsulfonyl)heptanoate.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropylsulfonyl)heptanoate
PubChem CID150787717
Molecular FormulaC10H16F3O4S-
Molecular Weight289.30 g/mol
Exact Mass289.07
IUPAC Name2-(3,3,3-trifluoropropylsulfonyl)heptanoate
SMILESCCCCCC(C(=O)[O-])S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C10H17F3O4S/c1-2-3-4-5-8(9(14)15)18(16,17)7-6-10(11,12)13/h8H,2-7H2,1H3,(H,14,15)/p-1
InChIKeyKDEXTMYSUQGVKA-UHFFFAOYSA-M
XLogP1.05
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

calcium bis(2-sulfohexadecanoate)
CID 139656098
potassium 2-sulfohexadecanoate
CID 87204101
sodium 2-sulfododecanoate
CID 23687743
(2R)-2-hydroxyheptanoate
CID 7054559
(2S)-2-hydroxyoctadecanoate
CID 21145041
2-hydroxydocosanoate
CID 22361325
strontium bis(2-hydroxytetradecanoate)
CID 19990057
azanium 2-hydroxydodecanoate
CID 139935066
zinc bis(2-hydroxyhexadecanoate)
CID 159204851
5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 86632846
dilithium;2-pentylpropanedioate
CID 139411543
dilithium;2-decylpropanedioate
CID 139411609

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropylsulfonyl)heptanoate?
The IUPAC name of 2-(3,3,3-trifluoropropylsulfonyl)heptanoate (CID 150787717) is 2-(3,3,3-trifluoropropylsulfonyl)heptanoate.
What is the SMILES notation for 2-(3,3,3-trifluoropropylsulfonyl)heptanoate?
The canonical SMILES for 2-(3,3,3-trifluoropropylsulfonyl)heptanoate is CCCCCC(C(=O)[O-])S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 2-(3,3,3-trifluoropropylsulfonyl)heptanoate?
The InChIKey is KDEXTMYSUQGVKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H17F3O4S/c1-2-3-4-5-8(9(14)15)18(16,17)7-6-10(11,12)13/h8H,2-7H2,1H3,(H,14,15)/p-1.
What are the key properties of 2-(3,3,3-trifluoropropylsulfonyl)heptanoate?
2-(3,3,3-trifluoropropylsulfonyl)heptanoate has a molecular weight of 289.30 g/mol, XLogP of 1.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropylsulfonyl)heptanoate is sourced from PubChem (CID 150787717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).