cesium;4-(1-cyclohexylcyclohexyl)oxycarbonyl-3-sulfobenzoic acid;hydride

C20H27CsO7S — CID 173139330

IUPACcesium;4-(1-cyclohexylcyclohexyl)oxycarbonyl-3-sulfobenzoic acid;hydride
SMILESO=C(O)c1ccc(C(=O)OC2(C3CCCCC3)CCCCC2)c(S(=O)(=O)O)c1.[Cs+].[H-]
InChIInChI=1S/C20H26O7S.Cs.H/c21-18(22)14-9-10-16(17(13-14)28(24,25)26)19(23)27-20(11-5-2-6-12-20)15-7-3-1-4-8-15;;/h9-10,13,15H,1-8,11-12H2,(H,21,22)(H,24,25,26);;/q;+1;-1
InChIKeyYIYNPKIZISFHLS-UHFFFAOYSA-N
MW544.40 g/mol
LogP1.19
Rot. Bonds5

About cesium;4-(1-cyclohexylcyclohexyl)oxycarbonyl-3-sulfobenzoic acid;hydride

cesium;4-(1-cyclohexylcyclohexyl)oxycarbonyl-3-sulfobenzoic acid;hydride (PubChem CID 173139330) has the molecular formula C20H27CsO7S and a molecular weight of 544.40 g/mol. Its IUPAC name is cesium;4-(1-cyclohexylcyclohexyl)oxycarbonyl-3-sulfobenzoic acid;hydride.

Molecular Properties

Compound Namecesium;4-(1-cyclohexylcyclohexyl)oxycarbonyl-3-sulfobenzoic acid;hydride
PubChem CID173139330
Molecular FormulaC20H27CsO7S
Molecular Weight544.40 g/mol
Exact Mass544.05
IUPAC Namecesium;4-(1-cyclohexylcyclohexyl)oxycarbonyl-3-sulfobenzoic acid;hydride
SMILESO=C(O)c1ccc(C(=O)OC2(C3CCCCC3)CCCCC2)c(S(=O)(=O)O)c1.[Cs+].[H-]
InChIInChI=1S/C20H26O7S.Cs.H/c21-18(22)14-9-10-16(17(13-14)28(24,25)26)19(23)27-20(11-5-2-6-12-20)15-7-3-1-4-8-15;;/h9-10,13,15H,1-8,11-12H2,(H,21,22)(H,24,25,26);;/q;+1;-1
InChIKeyYIYNPKIZISFHLS-UHFFFAOYSA-N
XLogP1.19
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.40
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-cyclohexylcyclohexyl) benzoate
CID 54286012
sodium;2,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;hydride
CID 173139352
sodium;hydride;2-sulfoterephthalic acid
CID 173004511
CID 87698819
CID 87698819
potassium;4-(2,3-dimethylbutan-2-yloxycarbonyl)-3-sulfobenzoic acid;hydride
CID 173139453
sodium;hydride;4-octan-4-yloxycarbonyl-3-sulfobenzoic acid
CID 173139369
4-(2-cyclohexylacetyl)-3-methylsulfonylbenzoic acid
CID 22909748
(1-cyclohexylcyclopentyl) acetate
CID 12039389
sodium;4-ethoxycarbonyl-2-sulfobenzoic acid;hydride
CID 174753124
methanamine;4-sulfobenzene-1,3-dicarboxylic acid
CID 173392445
2-cyclopentylterephthalic acid
CID 174865784
4-chloro-3-cyclohexylsulfonylbenzoic acid
CID 43323793

Frequently Asked Questions

What is the IUPAC name of cesium;4-(1-cyclohexylcyclohexyl)oxycarbonyl-3-sulfobenzoic acid;hydride?
The IUPAC name of cesium;4-(1-cyclohexylcyclohexyl)oxycarbonyl-3-sulfobenzoic acid;hydride (CID 173139330) is cesium;4-(1-cyclohexylcyclohexyl)oxycarbonyl-3-sulfobenzoic acid;hydride.
What is the SMILES notation for cesium;4-(1-cyclohexylcyclohexyl)oxycarbonyl-3-sulfobenzoic acid;hydride?
The canonical SMILES for cesium;4-(1-cyclohexylcyclohexyl)oxycarbonyl-3-sulfobenzoic acid;hydride is O=C(O)c1ccc(C(=O)OC2(C3CCCCC3)CCCCC2)c(S(=O)(=O)O)c1.[Cs+].[H-].
What is the InChIKey of cesium;4-(1-cyclohexylcyclohexyl)oxycarbonyl-3-sulfobenzoic acid;hydride?
The InChIKey is YIYNPKIZISFHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O7S.Cs.H/c21-18(22)14-9-10-16(17(13-14)28(24,25)26)19(23)27-20(11-5-2-6-12-20)15-7-3-1-4-8-15;;/h9-10,13,15H,1-8,11-12H2,(H,21,22)(H,24,25,26);;/q;+1;-1.
What are the key properties of cesium;4-(1-cyclohexylcyclohexyl)oxycarbonyl-3-sulfobenzoic acid;hydride?
cesium;4-(1-cyclohexylcyclohexyl)oxycarbonyl-3-sulfobenzoic acid;hydride has a molecular weight of 544.40 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;4-(1-cyclohexylcyclohexyl)oxycarbonyl-3-sulfobenzoic acid;hydride is sourced from PubChem (CID 173139330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).