[(1S,2S,4S)-2-(2-chlorosulfonylethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate

C22H22ClF5O7S3 — CID 58000290

IUPAC[(1S,2S,4S)-2-(2-chlorosulfonylethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1CCS(=O)(=O)Cl
InChIInChI=1S/C22H22ClF5O7S3/c1-36(29,30)35-20-8-10-21(13-14(20)9-11-37(23,31)32,18-12-16(24)4-7-19(18)25)38(33,34)17-5-2-15(3-6-17)22(26,27)28/h2-7,12,14,20H,8-11,13H2,1H3/t14-,20-,21-/m0/s1
InChIKeyCCJWLNKHWUOEFI-WVFSVQOHSA-N
MW625.06 g/mol
LogP4.76
Rot. Bonds8

About [(1S,2S,4S)-2-(2-chlorosulfonylethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate

[(1S,2S,4S)-2-(2-chlorosulfonylethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate (PubChem CID 58000290) has the molecular formula C22H22ClF5O7S3 and a molecular weight of 625.06 g/mol. Its IUPAC name is [(1S,2S,4S)-2-(2-chlorosulfonylethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[(1S,2S,4S)-2-(2-chlorosulfonylethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate
PubChem CID58000290
Molecular FormulaC22H22ClF5O7S3
Molecular Weight625.06 g/mol
Exact Mass624.01
IUPAC Name[(1S,2S,4S)-2-(2-chlorosulfonylethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1CCS(=O)(=O)Cl
InChIInChI=1S/C22H22ClF5O7S3/c1-36(29,30)35-20-8-10-21(13-14(20)9-11-37(23,31)32,18-12-16(24)4-7-19(18)25)38(33,34)17-5-2-15(3-6-17)22(26,27)28/h2-7,12,14,20H,8-11,13H2,1H3/t14-,20-,21-/m0/s1
InChIKeyCCJWLNKHWUOEFI-WVFSVQOHSA-N
XLogP4.76
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.06
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-2-(2-chlorosulfonylethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate?
The IUPAC name of [(1S,2S,4S)-2-(2-chlorosulfonylethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate (CID 58000290) is [(1S,2S,4S)-2-(2-chlorosulfonylethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate.
What is the SMILES notation for [(1S,2S,4S)-2-(2-chlorosulfonylethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate?
The canonical SMILES for [(1S,2S,4S)-2-(2-chlorosulfonylethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate is CS(=O)(=O)O[C@H]1CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1CCS(=O)(=O)Cl.
What is the InChIKey of [(1S,2S,4S)-2-(2-chlorosulfonylethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate?
The InChIKey is CCJWLNKHWUOEFI-WVFSVQOHSA-N. The full InChI is InChI=1S/C22H22ClF5O7S3/c1-36(29,30)35-20-8-10-21(13-14(20)9-11-37(23,31)32,18-12-16(24)4-7-19(18)25)38(33,34)17-5-2-15(3-6-17)22(26,27)28/h2-7,12,14,20H,8-11,13H2,1H3/t14-,20-,21-/m0/s1.
What are the key properties of [(1S,2S,4S)-2-(2-chlorosulfonylethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate?
[(1S,2S,4S)-2-(2-chlorosulfonylethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate has a molecular weight of 625.06 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S)-2-(2-chlorosulfonylethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate is sourced from PubChem (CID 58000290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).