2,2-difluoro-2-fluorosulfonylacetic acid;4-(difluoromethoxy)cyclohexane-1-carboxylic acid;methyl 4-(difluoromethoxy)cyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate

C27H41F7O13S — CID 159536840

IUPAC2,2-difluoro-2-fluorosulfonylacetic acid;4-(difluoromethoxy)cyclohexane-1-carboxylic acid;methyl 4-(difluoromethoxy)cyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(O)CC1.COC(=O)C1CCC(OC(F)F)CC1.O=C(O)C(F)(F)S(=O)(=O)F.O=C(O)C1CCC(OC(F)F)CC1
InChIInChI=1S/C9H14F2O3.C8H12F2O3.C8H14O3.C2HF3O4S/c1-13-8(12)6-2-4-7(5-3-6)14-9(10)11;9-8(10)13-6-3-1-5(2-4-6)7(11)12;1-11-8(10)6-2-4-7(9)5-3-6;3-2(4,1(6)7)10(5,8)9/h6-7,9H,2-5H2,1H3;5-6,8H,1-4H2,(H,11,12);6-7,9H,2-5H2,1H3;(H,6,7)
InChIKeyMDRWENRGYIVUJH-UHFFFAOYSA-N
MW738.66 g/mol
LogP4.50
Rot. Bonds9

About 2,2-difluoro-2-fluorosulfonylacetic acid;4-(difluoromethoxy)cyclohexane-1-carboxylic acid;methyl 4-(difluoromethoxy)cyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate

2,2-difluoro-2-fluorosulfonylacetic acid;4-(difluoromethoxy)cyclohexane-1-carboxylic acid;methyl 4-(difluoromethoxy)cyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate (PubChem CID 159536840) has the molecular formula C27H41F7O13S and a molecular weight of 738.66 g/mol. Its IUPAC name is 2,2-difluoro-2-fluorosulfonylacetic acid;4-(difluoromethoxy)cyclohexane-1-carboxylic acid;methyl 4-(difluoromethoxy)cyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoro-2-fluorosulfonylacetic acid;4-(difluoromethoxy)cyclohexane-1-carboxylic acid;methyl 4-(difluoromethoxy)cyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate
PubChem CID159536840
Molecular FormulaC27H41F7O13S
Molecular Weight738.66 g/mol
Exact Mass738.22
IUPAC Name2,2-difluoro-2-fluorosulfonylacetic acid;4-(difluoromethoxy)cyclohexane-1-carboxylic acid;methyl 4-(difluoromethoxy)cyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(O)CC1.COC(=O)C1CCC(OC(F)F)CC1.O=C(O)C(F)(F)S(=O)(=O)F.O=C(O)C1CCC(OC(F)F)CC1
InChIInChI=1S/C9H14F2O3.C8H12F2O3.C8H14O3.C2HF3O4S/c1-13-8(12)6-2-4-7(5-3-6)14-9(10)11;9-8(10)13-6-3-1-5(2-4-6)7(11)12;1-11-8(10)6-2-4-7(9)5-3-6;3-2(4,1(6)7)10(5,8)9/h6-7,9H,2-5H2,1H3;5-6,8H,1-4H2,(H,11,12);6-7,9H,2-5H2,1H3;(H,6,7)
InChIKeyMDRWENRGYIVUJH-UHFFFAOYSA-N
XLogP4.50
TPSA200.03 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.66
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-fluorosulfonylacetic acid;4-(difluoromethoxy)cyclohexane-1-carboxylic acid;methyl 4-(difluoromethoxy)cyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of 2,2-difluoro-2-fluorosulfonylacetic acid;4-(difluoromethoxy)cyclohexane-1-carboxylic acid;methyl 4-(difluoromethoxy)cyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate (CID 159536840) is 2,2-difluoro-2-fluorosulfonylacetic acid;4-(difluoromethoxy)cyclohexane-1-carboxylic acid;methyl 4-(difluoromethoxy)cyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for 2,2-difluoro-2-fluorosulfonylacetic acid;4-(difluoromethoxy)cyclohexane-1-carboxylic acid;methyl 4-(difluoromethoxy)cyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for 2,2-difluoro-2-fluorosulfonylacetic acid;4-(difluoromethoxy)cyclohexane-1-carboxylic acid;methyl 4-(difluoromethoxy)cyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate is COC(=O)C1CCC(O)CC1.COC(=O)C1CCC(OC(F)F)CC1.O=C(O)C(F)(F)S(=O)(=O)F.O=C(O)C1CCC(OC(F)F)CC1.
What is the InChIKey of 2,2-difluoro-2-fluorosulfonylacetic acid;4-(difluoromethoxy)cyclohexane-1-carboxylic acid;methyl 4-(difluoromethoxy)cyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate?
The InChIKey is MDRWENRGYIVUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O3.C8H12F2O3.C8H14O3.C2HF3O4S/c1-13-8(12)6-2-4-7(5-3-6)14-9(10)11;9-8(10)13-6-3-1-5(2-4-6)7(11)12;1-11-8(10)6-2-4-7(9)5-3-6;3-2(4,1(6)7)10(5,8)9/h6-7,9H,2-5H2,1H3;5-6,8H,1-4H2,(H,11,12);6-7,9H,2-5H2,1H3;(H,6,7).
What are the key properties of 2,2-difluoro-2-fluorosulfonylacetic acid;4-(difluoromethoxy)cyclohexane-1-carboxylic acid;methyl 4-(difluoromethoxy)cyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate?
2,2-difluoro-2-fluorosulfonylacetic acid;4-(difluoromethoxy)cyclohexane-1-carboxylic acid;methyl 4-(difluoromethoxy)cyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate has a molecular weight of 738.66 g/mol, XLogP of 4.50, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-fluorosulfonylacetic acid;4-(difluoromethoxy)cyclohexane-1-carboxylic acid;methyl 4-(difluoromethoxy)cyclohexane-1-carboxylate;methyl 4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 159536840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).