dioctyl 4-hydroxy-5-methylbenzene-1,3-disulfonate

C23H40O7S2 — CID 174493126

IUPACdioctyl 4-hydroxy-5-methylbenzene-1,3-disulfonate
SMILESCCCCCCCCOS(=O)(=O)c1cc(C)c(O)c(S(=O)(=O)OCCCCCCCC)c1
InChIInChI=1S/C23H40O7S2/c1-4-6-8-10-12-14-16-29-31(25,26)21-18-20(3)23(24)22(19-21)32(27,28)30-17-15-13-11-9-7-5-2/h18-19,24H,4-17H2,1-3H3
InChIKeyGBZBMEGUSZZGEU-UHFFFAOYSA-N
MW492.70 g/mol
LogP5.83
Rot. Bonds18

About dioctyl 4-hydroxy-5-methylbenzene-1,3-disulfonate

dioctyl 4-hydroxy-5-methylbenzene-1,3-disulfonate (PubChem CID 174493126) has the molecular formula C23H40O7S2 and a molecular weight of 492.70 g/mol. Its IUPAC name is dioctyl 4-hydroxy-5-methylbenzene-1,3-disulfonate.

Molecular Properties

Compound Namedioctyl 4-hydroxy-5-methylbenzene-1,3-disulfonate
PubChem CID174493126
Molecular FormulaC23H40O7S2
Molecular Weight492.70 g/mol
Exact Mass492.22
IUPAC Namedioctyl 4-hydroxy-5-methylbenzene-1,3-disulfonate
SMILESCCCCCCCCOS(=O)(=O)c1cc(C)c(O)c(S(=O)(=O)OCCCCCCCC)c1
InChIInChI=1S/C23H40O7S2/c1-4-6-8-10-12-14-16-29-31(25,26)21-18-20(3)23(24)22(19-21)32(27,28)30-17-15-13-11-9-7-5-2/h18-19,24H,4-17H2,1-3H3
InChIKeyGBZBMEGUSZZGEU-UHFFFAOYSA-N
XLogP5.83
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

propyl 4-hydroxy-3,5-dimethylbenzenesulfonate
CID 175309410
CID 173257865
CID 173257865
tridecyl 2-methylbenzenesulfonate
CID 173454644
octadecyl 2,3-dimethylbenzenesulfonate
CID 57356383
3-butoxysulfonyl-4-hydroxybenzenesulfonic acid
CID 91205628
CID 88758961
CID 88758961
hexyl 2,4,6-trimethylbenzenesulfonate
CID 71416672
decyl 3-methylbenzenesulfonate
CID 174294135
hexadecyl benzenesulfonate
CID 5238354
CID 161209831
CID 161209831
CID 157196428
CID 157196428
CID 159146829
CID 159146829

Frequently Asked Questions

What is the IUPAC name of dioctyl 4-hydroxy-5-methylbenzene-1,3-disulfonate?
The IUPAC name of dioctyl 4-hydroxy-5-methylbenzene-1,3-disulfonate (CID 174493126) is dioctyl 4-hydroxy-5-methylbenzene-1,3-disulfonate.
What is the SMILES notation for dioctyl 4-hydroxy-5-methylbenzene-1,3-disulfonate?
The canonical SMILES for dioctyl 4-hydroxy-5-methylbenzene-1,3-disulfonate is CCCCCCCCOS(=O)(=O)c1cc(C)c(O)c(S(=O)(=O)OCCCCCCCC)c1.
What is the InChIKey of dioctyl 4-hydroxy-5-methylbenzene-1,3-disulfonate?
The InChIKey is GBZBMEGUSZZGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O7S2/c1-4-6-8-10-12-14-16-29-31(25,26)21-18-20(3)23(24)22(19-21)32(27,28)30-17-15-13-11-9-7-5-2/h18-19,24H,4-17H2,1-3H3.
What are the key properties of dioctyl 4-hydroxy-5-methylbenzene-1,3-disulfonate?
dioctyl 4-hydroxy-5-methylbenzene-1,3-disulfonate has a molecular weight of 492.70 g/mol, XLogP of 5.83, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 4-hydroxy-5-methylbenzene-1,3-disulfonate is sourced from PubChem (CID 174493126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).