[2-chloro-6-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]cyclohexyl] methanesulfonate

C17H22ClNO7S2 — CID 46230154

IUPAC[2-chloro-6-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)OC1C(Cl)CCCC1Cc1ccc(N2CC(=O)CS2(=O)=O)c(O)c1
InChIInChI=1S/C17H22ClNO7S2/c1-27(22,23)26-17-12(3-2-4-14(17)18)7-11-5-6-15(16(21)8-11)19-9-13(20)10-28(19,24)25/h5-6,8,12,14,17,21H,2-4,7,9-10H2,1H3
InChIKeyYNGRFRCHJRRWBC-UHFFFAOYSA-N
MW451.95 g/mol
LogP1.41
Rot. Bonds5

About [2-chloro-6-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]cyclohexyl] methanesulfonate

[2-chloro-6-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]cyclohexyl] methanesulfonate (PubChem CID 46230154) has the molecular formula C17H22ClNO7S2 and a molecular weight of 451.95 g/mol. Its IUPAC name is [2-chloro-6-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[2-chloro-6-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]cyclohexyl] methanesulfonate
PubChem CID46230154
Molecular FormulaC17H22ClNO7S2
Molecular Weight451.95 g/mol
Exact Mass451.05
IUPAC Name[2-chloro-6-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)OC1C(Cl)CCCC1Cc1ccc(N2CC(=O)CS2(=O)=O)c(O)c1
InChIInChI=1S/C17H22ClNO7S2/c1-27(22,23)26-17-12(3-2-4-14(17)18)7-11-5-6-15(16(21)8-11)19-9-13(20)10-28(19,24)25/h5-6,8,12,14,17,21H,2-4,7,9-10H2,1H3
InChIKeyYNGRFRCHJRRWBC-UHFFFAOYSA-N
XLogP1.41
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]cyclohexyl] methanesulfonate?
The IUPAC name of [2-chloro-6-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]cyclohexyl] methanesulfonate (CID 46230154) is [2-chloro-6-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]cyclohexyl] methanesulfonate.
What is the SMILES notation for [2-chloro-6-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]cyclohexyl] methanesulfonate?
The canonical SMILES for [2-chloro-6-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]cyclohexyl] methanesulfonate is CS(=O)(=O)OC1C(Cl)CCCC1Cc1ccc(N2CC(=O)CS2(=O)=O)c(O)c1.
What is the InChIKey of [2-chloro-6-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]cyclohexyl] methanesulfonate?
The InChIKey is YNGRFRCHJRRWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO7S2/c1-27(22,23)26-17-12(3-2-4-14(17)18)7-11-5-6-15(16(21)8-11)19-9-13(20)10-28(19,24)25/h5-6,8,12,14,17,21H,2-4,7,9-10H2,1H3.
What are the key properties of [2-chloro-6-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]cyclohexyl] methanesulfonate?
[2-chloro-6-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]cyclohexyl] methanesulfonate has a molecular weight of 451.95 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-[[3-hydroxy-4-(1,1,4-trioxo-1,2-thiazolidin-2-yl)phenyl]methyl]cyclohexyl] methanesulfonate is sourced from PubChem (CID 46230154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).