2-carboxybenzenesulfonate;dicyclohexylazanium;dihydrate

C19H33NO7S — CID 139054472

IUPAC2-carboxybenzenesulfonate;dicyclohexylazanium;dihydrate
SMILESC1CCC([NH2+]C2CCCCC2)CC1.O.O.O=C(O)c1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C12H23N.C7H6O5S.2H2O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;8-7(9)5-3-1-2-4-6(5)13(10,11)12;;/h11-13H,1-10H2;1-4H,(H,8,9)(H,10,11,12);2*1H2
InChIKeyUIHQATHIPMPAHM-UHFFFAOYSA-N
MW419.54 g/mol
LogP0.85
Rot. Bonds4

About 2-carboxybenzenesulfonate;dicyclohexylazanium;dihydrate

2-carboxybenzenesulfonate;dicyclohexylazanium;dihydrate (PubChem CID 139054472) has the molecular formula C19H33NO7S and a molecular weight of 419.54 g/mol. Its IUPAC name is 2-carboxybenzenesulfonate;dicyclohexylazanium;dihydrate.

Molecular Properties

Compound Name2-carboxybenzenesulfonate;dicyclohexylazanium;dihydrate
PubChem CID139054472
Molecular FormulaC19H33NO7S
Molecular Weight419.54 g/mol
Exact Mass419.20
IUPAC Name2-carboxybenzenesulfonate;dicyclohexylazanium;dihydrate
SMILESC1CCC([NH2+]C2CCCCC2)CC1.O.O.O=C(O)c1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C12H23N.C7H6O5S.2H2O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;8-7(9)5-3-1-2-4-6(5)13(10,11)12;;/h11-13H,1-10H2;1-4H,(H,8,9)(H,10,11,12);2*1H2
InChIKeyUIHQATHIPMPAHM-UHFFFAOYSA-N
XLogP0.85
TPSA174.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 87872456
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CID 70398658
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CID 64736501
2-[ethyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
CID 61434279
2-benzylsulfonylbenzoic acid
CID 561426
2-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-carboxybenzenesulfonate;dicyclohexylazanium;dihydrate?
The IUPAC name of 2-carboxybenzenesulfonate;dicyclohexylazanium;dihydrate (CID 139054472) is 2-carboxybenzenesulfonate;dicyclohexylazanium;dihydrate.
What is the SMILES notation for 2-carboxybenzenesulfonate;dicyclohexylazanium;dihydrate?
The canonical SMILES for 2-carboxybenzenesulfonate;dicyclohexylazanium;dihydrate is C1CCC([NH2+]C2CCCCC2)CC1.O.O.O=C(O)c1ccccc1S(=O)(=O)[O-].
What is the InChIKey of 2-carboxybenzenesulfonate;dicyclohexylazanium;dihydrate?
The InChIKey is UIHQATHIPMPAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N.C7H6O5S.2H2O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;8-7(9)5-3-1-2-4-6(5)13(10,11)12;;/h11-13H,1-10H2;1-4H,(H,8,9)(H,10,11,12);2*1H2.
What are the key properties of 2-carboxybenzenesulfonate;dicyclohexylazanium;dihydrate?
2-carboxybenzenesulfonate;dicyclohexylazanium;dihydrate has a molecular weight of 419.54 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxybenzenesulfonate;dicyclohexylazanium;dihydrate is sourced from PubChem (CID 139054472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).