[7-hydroxy-8-(oxan-2-ylmethoxy)octyl] 4-methylbenzenesulfonate

C21H34O6S — CID 173361454

IUPAC[7-hydroxy-8-(oxan-2-ylmethoxy)octyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCC(O)COCC2CCCCO2)cc1
InChIInChI=1S/C21H34O6S/c1-18-10-12-21(13-11-18)28(23,24)27-15-6-3-2-4-8-19(22)16-25-17-20-9-5-7-14-26-20/h10-13,19-20,22H,2-9,14-17H2,1H3
InChIKeyHETAJTNIERQXNJ-UHFFFAOYSA-N
MW414.56 g/mol
LogP3.60
Rot. Bonds13

About [7-hydroxy-8-(oxan-2-ylmethoxy)octyl] 4-methylbenzenesulfonate

[7-hydroxy-8-(oxan-2-ylmethoxy)octyl] 4-methylbenzenesulfonate (PubChem CID 173361454) has the molecular formula C21H34O6S and a molecular weight of 414.56 g/mol. Its IUPAC name is [7-hydroxy-8-(oxan-2-ylmethoxy)octyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[7-hydroxy-8-(oxan-2-ylmethoxy)octyl] 4-methylbenzenesulfonate
PubChem CID173361454
Molecular FormulaC21H34O6S
Molecular Weight414.56 g/mol
Exact Mass414.21
IUPAC Name[7-hydroxy-8-(oxan-2-ylmethoxy)octyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCC(O)COCC2CCCCO2)cc1
InChIInChI=1S/C21H34O6S/c1-18-10-12-21(13-11-18)28(23,24)27-15-6-3-2-4-8-19(22)16-25-17-20-9-5-7-14-26-20/h10-13,19-20,22H,2-9,14-17H2,1H3
InChIKeyHETAJTNIERQXNJ-UHFFFAOYSA-N
XLogP3.60
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate
CID 10815638
8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate
CID 11361125
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
11-(1,3-dioxolan-2-yl)undecyl 4-methylbenzenesulfonate
CID 10430997
2-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 177266304
2-[(2R)-oxetan-2-yl]ethyl 4-methylbenzenesulfonate
CID 86732633
7-cyclohexylheptyl 4-methylbenzenesulfonate
CID 134943584
[(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate
CID 11403090
[(10S)-10,11-difluoroundecyl] 4-methylbenzenesulfonate
CID 132990181
[2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate
CID 18003721
3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate
CID 15312722
1-chloro-3-(oxan-2-ylmethoxy)propan-2-ol
CID 112560571

Frequently Asked Questions

What is the IUPAC name of [7-hydroxy-8-(oxan-2-ylmethoxy)octyl] 4-methylbenzenesulfonate?
The IUPAC name of [7-hydroxy-8-(oxan-2-ylmethoxy)octyl] 4-methylbenzenesulfonate (CID 173361454) is [7-hydroxy-8-(oxan-2-ylmethoxy)octyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [7-hydroxy-8-(oxan-2-ylmethoxy)octyl] 4-methylbenzenesulfonate?
The canonical SMILES for [7-hydroxy-8-(oxan-2-ylmethoxy)octyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCC(O)COCC2CCCCO2)cc1.
What is the InChIKey of [7-hydroxy-8-(oxan-2-ylmethoxy)octyl] 4-methylbenzenesulfonate?
The InChIKey is HETAJTNIERQXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O6S/c1-18-10-12-21(13-11-18)28(23,24)27-15-6-3-2-4-8-19(22)16-25-17-20-9-5-7-14-26-20/h10-13,19-20,22H,2-9,14-17H2,1H3.
What are the key properties of [7-hydroxy-8-(oxan-2-ylmethoxy)octyl] 4-methylbenzenesulfonate?
[7-hydroxy-8-(oxan-2-ylmethoxy)octyl] 4-methylbenzenesulfonate has a molecular weight of 414.56 g/mol, XLogP of 3.60, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-hydroxy-8-(oxan-2-ylmethoxy)octyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 173361454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).