3-[5-(chloromethyl)heptoxy]-1,1,1-trifluoro-3-oxopropane-2-sulfonic acid

C11H18ClF3O5S — CID 174608505

IUPAC3-[5-(chloromethyl)heptoxy]-1,1,1-trifluoro-3-oxopropane-2-sulfonic acid
SMILESCCC(CCl)CCCCOC(=O)C(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C11H18ClF3O5S/c1-2-8(7-12)5-3-4-6-20-10(16)9(11(13,14)15)21(17,18)19/h8-9H,2-7H2,1H3,(H,17,18,19)
InChIKeyRNSJQWQFGOGWHF-UHFFFAOYSA-N
MW354.77 g/mol
LogP2.78
Rot. Bonds9

About 3-[5-(chloromethyl)heptoxy]-1,1,1-trifluoro-3-oxopropane-2-sulfonic acid

3-[5-(chloromethyl)heptoxy]-1,1,1-trifluoro-3-oxopropane-2-sulfonic acid (PubChem CID 174608505) has the molecular formula C11H18ClF3O5S and a molecular weight of 354.77 g/mol. Its IUPAC name is 3-[5-(chloromethyl)heptoxy]-1,1,1-trifluoro-3-oxopropane-2-sulfonic acid.

Molecular Properties

Compound Name3-[5-(chloromethyl)heptoxy]-1,1,1-trifluoro-3-oxopropane-2-sulfonic acid
PubChem CID174608505
Molecular FormulaC11H18ClF3O5S
Molecular Weight354.77 g/mol
Exact Mass354.05
IUPAC Name3-[5-(chloromethyl)heptoxy]-1,1,1-trifluoro-3-oxopropane-2-sulfonic acid
SMILESCCC(CCl)CCCCOC(=O)C(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C11H18ClF3O5S/c1-2-8(7-12)5-3-4-6-20-10(16)9(11(13,14)15)21(17,18)19/h8-9H,2-7H2,1H3,(H,17,18,19)
InChIKeyRNSJQWQFGOGWHF-UHFFFAOYSA-N
XLogP2.78
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-(chloromethyl)heptyl 3,3,3-trifluoro-2-(trifluoromethyl)-2-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoate
CID 87124090
1-hexoxy-1-oxododecane-2-sulfonic acid
CID 19930611
4-butoxy-2,2-dimethyl-4-oxo-3-sulfobutanoic acid
CID 91027930
4-(8-ethyldecoxycarbonyl)benzoic acid
CID 156769315
2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 58021572
6-(hydroxymethyl)octyl acetate
CID 175369480
1-octadec-9-enoxy-1-oxooctadec-9-ene-2-sulfonic acid
CID 57317212
sodium;1-(2-ethylhexoxy)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,4-dioxobutane-2-sulfonic acid;hydride
CID 173139828
CID 158742503
CID 158742503
hexadecyl 2-ethyldecanoate
CID 22665192
decyl 2-ethyldecanoate
CID 22665194
14-ethyloctadecyl hydrogen sulfate
CID 139778454

Frequently Asked Questions

What is the IUPAC name of 3-[5-(chloromethyl)heptoxy]-1,1,1-trifluoro-3-oxopropane-2-sulfonic acid?
The IUPAC name of 3-[5-(chloromethyl)heptoxy]-1,1,1-trifluoro-3-oxopropane-2-sulfonic acid (CID 174608505) is 3-[5-(chloromethyl)heptoxy]-1,1,1-trifluoro-3-oxopropane-2-sulfonic acid.
What is the SMILES notation for 3-[5-(chloromethyl)heptoxy]-1,1,1-trifluoro-3-oxopropane-2-sulfonic acid?
The canonical SMILES for 3-[5-(chloromethyl)heptoxy]-1,1,1-trifluoro-3-oxopropane-2-sulfonic acid is CCC(CCl)CCCCOC(=O)C(C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 3-[5-(chloromethyl)heptoxy]-1,1,1-trifluoro-3-oxopropane-2-sulfonic acid?
The InChIKey is RNSJQWQFGOGWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClF3O5S/c1-2-8(7-12)5-3-4-6-20-10(16)9(11(13,14)15)21(17,18)19/h8-9H,2-7H2,1H3,(H,17,18,19).
What are the key properties of 3-[5-(chloromethyl)heptoxy]-1,1,1-trifluoro-3-oxopropane-2-sulfonic acid?
3-[5-(chloromethyl)heptoxy]-1,1,1-trifluoro-3-oxopropane-2-sulfonic acid has a molecular weight of 354.77 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(chloromethyl)heptoxy]-1,1,1-trifluoro-3-oxopropane-2-sulfonic acid is sourced from PubChem (CID 174608505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).