[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methanol;[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;methanesulfonyl chloride

C24H47ClN2O10S4 — CID 159009710

IUPAC[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methanol;[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;methanesulfonyl chloride
SMILESCS(=O)(=O)Cl.CS(=O)(=O)OCC1CCC(CN2CCCS2(=O)=O)CC1.O=S1(=O)CCCN1CC1CCC(CO)CC1
InChIInChI=1S/C12H23NO5S2.C11H21NO3S.CH3ClO2S/c1-19(14,15)18-10-12-5-3-11(4-6-12)9-13-7-2-8-20(13,16)17;13-9-11-4-2-10(3-5-11)8-12-6-1-7-16(12,14)15;1-5(2,3)4/h11-12H,2-10H2,1H3;10-11,13H,1-9H2;1H3
InChIKeyJSIHEDKWIXYLTR-UHFFFAOYSA-N
MW687.36 g/mol
LogP1.81
Rot. Bonds8

About [4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methanol;[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;methanesulfonyl chloride

[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methanol;[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;methanesulfonyl chloride (PubChem CID 159009710) has the molecular formula C24H47ClN2O10S4 and a molecular weight of 687.36 g/mol. Its IUPAC name is [4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methanol;[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;methanesulfonyl chloride.

Molecular Properties

Compound Name[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methanol;[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;methanesulfonyl chloride
PubChem CID159009710
Molecular FormulaC24H47ClN2O10S4
Molecular Weight687.36 g/mol
Exact Mass686.18
IUPAC Name[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methanol;[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;methanesulfonyl chloride
SMILESCS(=O)(=O)Cl.CS(=O)(=O)OCC1CCC(CN2CCCS2(=O)=O)CC1.O=S1(=O)CCCN1CC1CCC(CO)CC1
InChIInChI=1S/C12H23NO5S2.C11H21NO3S.CH3ClO2S/c1-19(14,15)18-10-12-5-3-11(4-6-12)9-13-7-2-8-20(13,16)17;13-9-11-4-2-10(3-5-11)8-12-6-1-7-16(12,14)15;1-5(2,3)4/h11-12H,2-10H2,1H3;10-11,13H,1-9H2;1H3
InChIKeyJSIHEDKWIXYLTR-UHFFFAOYSA-N
XLogP1.81
TPSA172.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 [4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methanol;[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;methanesulfonyl chloride?
The IUPAC name of [4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methanol;[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;methanesulfonyl chloride (CID 159009710) is [4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methanol;[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;methanesulfonyl chloride.
What is the SMILES notation for [4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methanol;[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;methanesulfonyl chloride?
The canonical SMILES for [4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methanol;[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;methanesulfonyl chloride is CS(=O)(=O)Cl.CS(=O)(=O)OCC1CCC(CN2CCCS2(=O)=O)CC1.O=S1(=O)CCCN1CC1CCC(CO)CC1.
What is the InChIKey of [4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methanol;[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;methanesulfonyl chloride?
The InChIKey is JSIHEDKWIXYLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S2.C11H21NO3S.CH3ClO2S/c1-19(14,15)18-10-12-5-3-11(4-6-12)9-13-7-2-8-20(13,16)17;13-9-11-4-2-10(3-5-11)8-12-6-1-7-16(12,14)15;1-5(2,3)4/h11-12H,2-10H2,1H3;10-11,13H,1-9H2;1H3.
What are the key properties of [4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methanol;[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;methanesulfonyl chloride?
[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methanol;[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;methanesulfonyl chloride has a molecular weight of 687.36 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methanol;[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;methanesulfonyl chloride is sourced from PubChem (CID 159009710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).