[(2R,3R,4S)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentyl] 4-methylbenzenesulfonate

C16H26O6S3 — CID 10905690

IUPAC[(2R,3R,4S)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentyl] 4-methylbenzenesulfonate
SMILESCCSC(SCC)[C@@H](O)[C@H](O)[C@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H26O6S3/c1-4-23-16(24-5-2)15(19)14(18)13(17)10-22-25(20,21)12-8-6-11(3)7-9-12/h6-9,13-19H,4-5,10H2,1-3H3/t13-,14-,15+/m1/s1
InChIKeyPWFQGEVIKARDSW-KFWWJZLASA-N
MW410.58 g/mol
LogP1.62
Rot. Bonds11

About [(2R,3R,4S)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentyl] 4-methylbenzenesulfonate

[(2R,3R,4S)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentyl] 4-methylbenzenesulfonate (PubChem CID 10905690) has the molecular formula C16H26O6S3 and a molecular weight of 410.58 g/mol. Its IUPAC name is [(2R,3R,4S)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R,4S)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentyl] 4-methylbenzenesulfonate
PubChem CID10905690
Molecular FormulaC16H26O6S3
Molecular Weight410.58 g/mol
Exact Mass410.09
IUPAC Name[(2R,3R,4S)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentyl] 4-methylbenzenesulfonate
SMILESCCSC(SCC)[C@@H](O)[C@H](O)[C@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H26O6S3/c1-4-23-16(24-5-2)15(19)14(18)13(17)10-22-25(20,21)12-8-6-11(3)7-9-12/h6-9,13-19H,4-5,10H2,1-3H3/t13-,14-,15+/m1/s1
InChIKeyPWFQGEVIKARDSW-KFWWJZLASA-N
XLogP1.62
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4S)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentyl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

Acetic acid, thio-, S,S'-(2-hydroxytrimethylene) ester, p-toluenesulfonate
CID 55328
sn-Glyceryl 1-p-toluenesulfonate
CID 11413915
3-(4-Methylbenzene-1-sulfonyl)propane-1,2-diol
CID 115623
(1R,2R)-2-hydroxycyclohexyl 4-methylbenzenesulfonate
CID 10934531
4-[(4-Methylphenyl)sulfonyl]tetrahydro-3-thiopheneol 1,1-dioxide
CID 2829781
(3-Hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium;4-methylbenzenesulfonate
CID 44304128
1,6-Bis-O-(4-methylbenzene-1-sulfonyl)hexitol
CID 34205
Sulfonium, dimethyl((tetrahydro-2-furanyl)methyl)-, 4-methylbenzenesulfonate (1:1)
CID 3062268
Sulfonium, butylmethyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062270
2-Hydroxycyclohexyl 4-methylbenzenesulfonate
CID 566836
(S)-1-Tosyloxy-2,3-propanediol
CID 11043038
[(2S)-2-hydroxyheptyl] 4-methylbenzenesulfonate
CID 11098137

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R,4S)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentyl] 4-methylbenzenesulfonate (CID 10905690) is [(2R,3R,4S)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R,4S)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R,4S)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentyl] 4-methylbenzenesulfonate is CCSC(SCC)[C@@H](O)[C@H](O)[C@H](O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3R,4S)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentyl] 4-methylbenzenesulfonate?
The InChIKey is PWFQGEVIKARDSW-KFWWJZLASA-N. The full InChI is InChI=1S/C16H26O6S3/c1-4-23-16(24-5-2)15(19)14(18)13(17)10-22-25(20,21)12-8-6-11(3)7-9-12/h6-9,13-19H,4-5,10H2,1-3H3/t13-,14-,15+/m1/s1.
What are the key properties of [(2R,3R,4S)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentyl] 4-methylbenzenesulfonate?
[(2R,3R,4S)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentyl] 4-methylbenzenesulfonate has a molecular weight of 410.58 g/mol, XLogP of 1.62, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10905690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).