10-(1,3-thiazolidin-3-yl)decyl 4-methylbenzenesulfonate

C20H33NO3S2 — CID 10644641

IUPAC10-(1,3-thiazolidin-3-yl)decyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCCCN2CCSC2)cc1
InChIInChI=1S/C20H33NO3S2/c1-19-10-12-20(13-11-19)26(22,23)24-16-9-7-5-3-2-4-6-8-14-21-15-17-25-18-21/h10-13H,2-9,14-18H2,1H3
InChIKeyCACMRNQLXYFLSJ-UHFFFAOYSA-N
MW399.62 g/mol
LogP4.83
Rot. Bonds13

About 10-(1,3-thiazolidin-3-yl)decyl 4-methylbenzenesulfonate

10-(1,3-thiazolidin-3-yl)decyl 4-methylbenzenesulfonate (PubChem CID 10644641) has the molecular formula C20H33NO3S2 and a molecular weight of 399.62 g/mol. Its IUPAC name is 10-(1,3-thiazolidin-3-yl)decyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name10-(1,3-thiazolidin-3-yl)decyl 4-methylbenzenesulfonate
PubChem CID10644641
Molecular FormulaC20H33NO3S2
Molecular Weight399.62 g/mol
Exact Mass399.19
IUPAC Name10-(1,3-thiazolidin-3-yl)decyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCCCN2CCSC2)cc1
InChIInChI=1S/C20H33NO3S2/c1-19-10-12-20(13-11-19)26(22,23)24-16-9-7-5-3-2-4-6-8-14-21-15-17-25-18-21/h10-13H,2-9,14-18H2,1H3
InChIKeyCACMRNQLXYFLSJ-UHFFFAOYSA-N
XLogP4.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.62
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid
CID 146627340
CID 59014857
CID 59014857
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
6-(dimethylamino)hexyl 4-methylbenzenesulfonate
CID 164710675
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
oct-7-ynyl 4-methylbenzenesulfonate
CID 10779145
6-ethenoxyhexyl 4-methylbenzenesulfonate
CID 87605093
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847

Frequently Asked Questions

What is the IUPAC name of 10-(1,3-thiazolidin-3-yl)decyl 4-methylbenzenesulfonate?
The IUPAC name of 10-(1,3-thiazolidin-3-yl)decyl 4-methylbenzenesulfonate (CID 10644641) is 10-(1,3-thiazolidin-3-yl)decyl 4-methylbenzenesulfonate.
What is the SMILES notation for 10-(1,3-thiazolidin-3-yl)decyl 4-methylbenzenesulfonate?
The canonical SMILES for 10-(1,3-thiazolidin-3-yl)decyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCCCCCN2CCSC2)cc1.
What is the InChIKey of 10-(1,3-thiazolidin-3-yl)decyl 4-methylbenzenesulfonate?
The InChIKey is CACMRNQLXYFLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO3S2/c1-19-10-12-20(13-11-19)26(22,23)24-16-9-7-5-3-2-4-6-8-14-21-15-17-25-18-21/h10-13H,2-9,14-18H2,1H3.
What are the key properties of 10-(1,3-thiazolidin-3-yl)decyl 4-methylbenzenesulfonate?
10-(1,3-thiazolidin-3-yl)decyl 4-methylbenzenesulfonate has a molecular weight of 399.62 g/mol, XLogP of 4.83, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1,3-thiazolidin-3-yl)decyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10644641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).