[3,3-bis(ethylsulfanyl)-2-hydroxypropyl] 4-methylbenzenesulfonate

C14H22O4S3 — CID 24812666

IUPAC[3,3-bis(ethylsulfanyl)-2-hydroxypropyl] 4-methylbenzenesulfonate
SMILESCCSC(SCC)C(O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H22O4S3/c1-4-19-14(20-5-2)13(15)10-18-21(16,17)12-8-6-11(3)7-9-12/h6-9,13-15H,4-5,10H2,1-3H3
InChIKeyGSQBSDPLRCTTIB-UHFFFAOYSA-N
MW350.53 g/mol
LogP2.89
Rot. Bonds9

About [3,3-bis(ethylsulfanyl)-2-hydroxypropyl] 4-methylbenzenesulfonate

[3,3-bis(ethylsulfanyl)-2-hydroxypropyl] 4-methylbenzenesulfonate (PubChem CID 24812666) has the molecular formula C14H22O4S3 and a molecular weight of 350.53 g/mol. Its IUPAC name is [3,3-bis(ethylsulfanyl)-2-hydroxypropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3,3-bis(ethylsulfanyl)-2-hydroxypropyl] 4-methylbenzenesulfonate
PubChem CID24812666
Molecular FormulaC14H22O4S3
Molecular Weight350.53 g/mol
Exact Mass350.07
IUPAC Name[3,3-bis(ethylsulfanyl)-2-hydroxypropyl] 4-methylbenzenesulfonate
SMILESCCSC(SCC)C(O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H22O4S3/c1-4-19-14(20-5-2)13(15)10-18-21(16,17)12-8-6-11(3)7-9-12/h6-9,13-15H,4-5,10H2,1-3H3
InChIKeyGSQBSDPLRCTTIB-UHFFFAOYSA-N
XLogP2.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
[2,3-dihydroxy-4-(4-methylphenyl)sulfanyloxybutyl] 4-methylbenzenesulfonate
CID 143952282
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
CID 88663681
[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
CID 71772462
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
[(Z,2S,3S)-3-chloro-2-hydroxyoct-5-enyl] 4-methylbenzenesulfonate
CID 141478983
[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate
CID 134993248
[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254

Frequently Asked Questions

What is the IUPAC name of [3,3-bis(ethylsulfanyl)-2-hydroxypropyl] 4-methylbenzenesulfonate?
The IUPAC name of [3,3-bis(ethylsulfanyl)-2-hydroxypropyl] 4-methylbenzenesulfonate (CID 24812666) is [3,3-bis(ethylsulfanyl)-2-hydroxypropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3,3-bis(ethylsulfanyl)-2-hydroxypropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3,3-bis(ethylsulfanyl)-2-hydroxypropyl] 4-methylbenzenesulfonate is CCSC(SCC)C(O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [3,3-bis(ethylsulfanyl)-2-hydroxypropyl] 4-methylbenzenesulfonate?
The InChIKey is GSQBSDPLRCTTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4S3/c1-4-19-14(20-5-2)13(15)10-18-21(16,17)12-8-6-11(3)7-9-12/h6-9,13-15H,4-5,10H2,1-3H3.
What are the key properties of [3,3-bis(ethylsulfanyl)-2-hydroxypropyl] 4-methylbenzenesulfonate?
[3,3-bis(ethylsulfanyl)-2-hydroxypropyl] 4-methylbenzenesulfonate has a molecular weight of 350.53 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-bis(ethylsulfanyl)-2-hydroxypropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 24812666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).