sodium;2,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;hydride

C20H27NaO7S — CID 173139352

IUPACsodium;2,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;hydride
SMILESO=C(OC1CCCCC1)c1ccc(C(=O)OC2CCCCC2)c(S(=O)(=O)O)c1.[H-].[Na+]
InChIInChI=1S/C20H26O7S.Na.H/c21-19(26-15-7-3-1-4-8-15)14-11-12-17(18(13-14)28(23,24)25)20(22)27-16-9-5-2-6-10-16;;/h11-13,15-16H,1-10H2,(H,23,24,25);;/q;+1;-1
InChIKeyGEHJGENNSCBWOI-UHFFFAOYSA-N
MW434.49 g/mol
LogP1.03
Rot. Bonds5

About sodium;2,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;hydride

sodium;2,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;hydride (PubChem CID 173139352) has the molecular formula C20H27NaO7S and a molecular weight of 434.49 g/mol. Its IUPAC name is sodium;2,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;hydride.

Molecular Properties

Compound Namesodium;2,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;hydride
PubChem CID173139352
Molecular FormulaC20H27NaO7S
Molecular Weight434.49 g/mol
Exact Mass434.14
IUPAC Namesodium;2,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;hydride
SMILESO=C(OC1CCCCC1)c1ccc(C(=O)OC2CCCCC2)c(S(=O)(=O)O)c1.[H-].[Na+]
InChIInChI=1S/C20H26O7S.Na.H/c21-19(26-15-7-3-1-4-8-15)14-11-12-17(18(13-14)28(23,24)25)20(22)27-16-9-5-2-6-10-16;;/h11-13,15-16H,1-10H2,(H,23,24,25);;/q;+1;-1
InChIKeyGEHJGENNSCBWOI-UHFFFAOYSA-N
XLogP1.03
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 87698819
CID 87698819
cyclohexyl 4-bromo-3-sulfamoylbenzoate
CID 65381840
cyclopentyl 4-chloro-3-sulfamoylbenzoate
CID 65379832
1-O-cyclohexyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 170164863
cyclohexyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 8764324
cyclohexyl 3-(dimethylsulfamoyl)-4-fluorobenzoate
CID 52651787
cyclopentyl 3-chlorosulfonyl-4-ethylbenzoate
CID 65397532
cyclohexyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 55335058
cyclobutyl 3-chlorosulfonyl-4-fluorobenzoate
CID 65373953
sodium;2,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 173139332
cyclopentyl 4-fluorobenzoate
CID 579482
dicyclohexyl benzene-1,2-dicarboxylate;methane
CID 160634913

Frequently Asked Questions

What is the IUPAC name of sodium;2,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;hydride?
The IUPAC name of sodium;2,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;hydride (CID 173139352) is sodium;2,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;hydride.
What is the SMILES notation for sodium;2,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;hydride?
The canonical SMILES for sodium;2,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;hydride is O=C(OC1CCCCC1)c1ccc(C(=O)OC2CCCCC2)c(S(=O)(=O)O)c1.[H-].[Na+].
What is the InChIKey of sodium;2,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;hydride?
The InChIKey is GEHJGENNSCBWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O7S.Na.H/c21-19(26-15-7-3-1-4-8-15)14-11-12-17(18(13-14)28(23,24)25)20(22)27-16-9-5-2-6-10-16;;/h11-13,15-16H,1-10H2,(H,23,24,25);;/q;+1;-1.
What are the key properties of sodium;2,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;hydride?
sodium;2,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;hydride has a molecular weight of 434.49 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;hydride is sourced from PubChem (CID 173139352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).