4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate

C35H47O5S- — CID 140708474

IUPAC4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate
SMILESO=C(Oc1cc(C2CCCC2)c(S(=O)(=O)[O-])c(C2CCCC2)c1)c1ccc(C2CCCCCCCCCCC2)cc1
InChIInChI=1S/C35H48O5S/c36-35(30-22-20-27(21-23-30)26-14-8-6-4-2-1-3-5-7-9-15-26)40-31-24-32(28-16-10-11-17-28)34(41(37,38)39)33(25-31)29-18-12-13-19-29/h20-26,28-29H,1-19H2,(H,37,38,39)/p-1
InChIKeyJKWGHTGFBXYGDG-UHFFFAOYSA-M
MW579.82 g/mol
LogP9.51
Rot. Bonds6

About 4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate

4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate (PubChem CID 140708474) has the molecular formula C35H47O5S- and a molecular weight of 579.82 g/mol. Its IUPAC name is 4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate.

Molecular Properties

Compound Name4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate
PubChem CID140708474
Molecular FormulaC35H47O5S-
Molecular Weight579.82 g/mol
Exact Mass579.31
IUPAC Name4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate
SMILESO=C(Oc1cc(C2CCCC2)c(S(=O)(=O)[O-])c(C2CCCC2)c1)c1ccc(C2CCCCCCCCCCC2)cc1
InChIInChI=1S/C35H48O5S/c36-35(30-22-20-27(21-23-30)26-14-8-6-4-2-1-3-5-7-9-15-26)40-31-24-32(28-16-10-11-17-28)34(41(37,38)39)33(25-31)29-18-12-13-19-29/h20-26,28-29H,1-19H2,(H,37,38,39)/p-1
InChIKeyJKWGHTGFBXYGDG-UHFFFAOYSA-M
XLogP9.51
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.82
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364160
4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58364161
2,3,5,6-Tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonate
CID 140660530
4-[3-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471600
4-Benzoyloxy-2,3,5-trifluoro-6-prop-1-en-2-ylbenzenesulfonic acid
CID 174331786
2,3,5,6-Tetrafluoro-4-(2,4,6-tricyclopentylbenzoyl)oxybenzenesulfonate
CID 176604835
2,3-Difluoro-6-propan-2-yl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 176605049
2,3,5,6-Tetrafluoro-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate
CID 176605266
5-Methyl-2-propan-2-yl-4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxybenzenesulfonate
CID 177111209
4-[4-Fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybenzenesulfonate
CID 177111329
4-[3,4-Difluoro-5-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 177112081
4-[4-Fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 177112256

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate?
The IUPAC name of 4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate (CID 140708474) is 4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate.
What is the SMILES notation for 4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate?
The canonical SMILES for 4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate is O=C(Oc1cc(C2CCCC2)c(S(=O)(=O)[O-])c(C2CCCC2)c1)c1ccc(C2CCCCCCCCCCC2)cc1.
What is the InChIKey of 4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate?
The InChIKey is JKWGHTGFBXYGDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H48O5S/c36-35(30-22-20-27(21-23-30)26-14-8-6-4-2-1-3-5-7-9-15-26)40-31-24-32(28-16-10-11-17-28)34(41(37,38)39)33(25-31)29-18-12-13-19-29/h20-26,28-29H,1-19H2,(H,37,38,39)/p-1.
What are the key properties of 4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate?
4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate has a molecular weight of 579.82 g/mol, XLogP of 9.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate is sourced from PubChem (CID 140708474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).