2-[6-[(1-ethylcyclohexyl)oxycarbonylamino]heptoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C18H31F2NO7S — CID 163631523

IUPAC2-[6-[(1-ethylcyclohexyl)oxycarbonylamino]heptoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCC1(OC(=O)NC(C)CCCCCOC(=O)C(F)(F)S(=O)(=O)O)CCCCC1
InChIInChI=1S/C18H31F2NO7S/c1-3-17(11-7-5-8-12-17)28-16(23)21-14(2)10-6-4-9-13-27-15(22)18(19,20)29(24,25)26/h14H,3-13H2,1-2H3,(H,21,23)(H,24,25,26)
InChIKeyHWMNCLCDZVUKRW-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.80
Rot. Bonds11

About 2-[6-[(1-ethylcyclohexyl)oxycarbonylamino]heptoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[6-[(1-ethylcyclohexyl)oxycarbonylamino]heptoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 163631523) has the molecular formula C18H31F2NO7S and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-[6-[(1-ethylcyclohexyl)oxycarbonylamino]heptoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[6-[(1-ethylcyclohexyl)oxycarbonylamino]heptoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID163631523
Molecular FormulaC18H31F2NO7S
Molecular Weight443.51 g/mol
Exact Mass443.18
IUPAC Name2-[6-[(1-ethylcyclohexyl)oxycarbonylamino]heptoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCC1(OC(=O)NC(C)CCCCCOC(=O)C(F)(F)S(=O)(=O)O)CCCCC1
InChIInChI=1S/C18H31F2NO7S/c1-3-17(11-7-5-8-12-17)28-16(23)21-14(2)10-6-4-9-13-27-15(22)18(19,20)29(24,25)26/h14H,3-13H2,1-2H3,(H,21,23)(H,24,25,26)
InChIKeyHWMNCLCDZVUKRW-UHFFFAOYSA-N
XLogP3.80
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[6-[(1-ethylcyclohexyl)oxycarbonylamino]heptoxy]-1,1-difluoro-2-oxoethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 170287788
2-[5-[(2-ethyloxiran-2-yl)methoxy]pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 164777408
2-[4-[(2S)-2,4-dimethyl-2-propan-2-ylpentanoyl]oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 163802492
(1-ethylcyclohexyl) methyl carbonate
CID 59539840
(1-ethylcyclopentyl) 2,2,3-trimethylbutanoate
CID 123394961
(1-ethylcyclohexyl) 2-iodobutanoate
CID 130346146
(1-ethylcyclopentyl) 2-methylpentanoate
CID 70972017
(1-ethylcyclopentyl) methyl carbonate
CID 59539839
1,1-difluoro-2-[6-[2-(2-methylprop-2-enoyloxy)acetyl]oxyhexoxy]-2-oxoethanesulfonic acid
CID 90394998
bis(6-methylheptyl) 2,2,3,3-tetrafluorobutanedioate
CID 174482724
1,1-difluoro-2-[3-(3-hydroxypropoxy)propoxy]-2-oxoethanesulfonic acid
CID 88883230
(1-ethylcyclopentyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate
CID 163540697

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1-ethylcyclohexyl)oxycarbonylamino]heptoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[6-[(1-ethylcyclohexyl)oxycarbonylamino]heptoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 163631523) is 2-[6-[(1-ethylcyclohexyl)oxycarbonylamino]heptoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[6-[(1-ethylcyclohexyl)oxycarbonylamino]heptoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[6-[(1-ethylcyclohexyl)oxycarbonylamino]heptoxy]-1,1-difluoro-2-oxoethanesulfonic acid is CCC1(OC(=O)NC(C)CCCCCOC(=O)C(F)(F)S(=O)(=O)O)CCCCC1.
What is the InChIKey of 2-[6-[(1-ethylcyclohexyl)oxycarbonylamino]heptoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is HWMNCLCDZVUKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F2NO7S/c1-3-17(11-7-5-8-12-17)28-16(23)21-14(2)10-6-4-9-13-27-15(22)18(19,20)29(24,25)26/h14H,3-13H2,1-2H3,(H,21,23)(H,24,25,26).
What are the key properties of 2-[6-[(1-ethylcyclohexyl)oxycarbonylamino]heptoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[6-[(1-ethylcyclohexyl)oxycarbonylamino]heptoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 443.51 g/mol, XLogP of 3.80, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1-ethylcyclohexyl)oxycarbonylamino]heptoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 163631523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).