calcium bis(3-(diethylamino)benzenesulfonate)

C20H28CaN2O6S2 — CID 102504056

IUPACcalcium bis(3-(diethylamino)benzenesulfonate)
SMILESCCN(CC)c1cccc(S(=O)(=O)[O-])c1.CCN(CC)c1cccc(S(=O)(=O)[O-])c1.[Ca+2]
InChIInChI=1S/2C10H15NO3S.Ca/c2*1-3-11(4-2)9-6-5-7-10(8-9)15(12,13)14;/h2*5-8H,3-4H2,1-2H3,(H,12,13,14);/q;;+2/p-2
InChIKeyBWBXAOGIADRUGM-UHFFFAOYSA-L
MW496.66 g/mol
LogP2.49
Rot. Bonds8

About calcium bis(3-(diethylamino)benzenesulfonate)

calcium bis(3-(diethylamino)benzenesulfonate) (PubChem CID 102504056) has the molecular formula C20H28CaN2O6S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is calcium bis(3-(diethylamino)benzenesulfonate).

Molecular Properties

Compound Namecalcium bis(3-(diethylamino)benzenesulfonate)
PubChem CID102504056
Molecular FormulaC20H28CaN2O6S2
Molecular Weight496.66 g/mol
Exact Mass496.10
IUPAC Namecalcium bis(3-(diethylamino)benzenesulfonate)
SMILESCCN(CC)c1cccc(S(=O)(=O)[O-])c1.CCN(CC)c1cccc(S(=O)(=O)[O-])c1.[Ca+2]
InChIInChI=1S/2C10H15NO3S.Ca/c2*1-3-11(4-2)9-6-5-7-10(8-9)15(12,13)14;/h2*5-8H,3-4H2,1-2H3,(H,12,13,14);/q;;+2/p-2
InChIKeyBWBXAOGIADRUGM-UHFFFAOYSA-L
XLogP2.49
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(diethylamino)phenyl]-ethyl-methyl-λ4-sulfanyl]-N,N-diethylaniline
CID 145022587
3-(2-chloroethylsulfonyl)-N,N-diethylaniline
CID 54283713
3-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid
CID 53425538
potassium 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonate
CID 59343946
[3-(diethylamino)phenyl]methanesulfonyl chloride
CID 117409254
lithium 3-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]benzenesulfonate
CID 58502699
sodium 3-methylbenzenesulfonate
CID 23684709
N,N-diethyl-4-methylsulfonylaniline
CID 145223146
calcium bis(3-hexacosylbenzenesulfonate)
CID 101306313
1-N,3-N,3-N-triethylbenzene-1,3-diamine
CID 67930616
N,N-dimethyl-3-[methyl(methylamino)amino]benzenesulfonamide
CID 58265706
potassium 3-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]benzenesulfonate
CID 58502691

Frequently Asked Questions

What is the IUPAC name of calcium bis(3-(diethylamino)benzenesulfonate)?
The IUPAC name of calcium bis(3-(diethylamino)benzenesulfonate) (CID 102504056) is calcium bis(3-(diethylamino)benzenesulfonate).
What is the SMILES notation for calcium bis(3-(diethylamino)benzenesulfonate)?
The canonical SMILES for calcium bis(3-(diethylamino)benzenesulfonate) is CCN(CC)c1cccc(S(=O)(=O)[O-])c1.CCN(CC)c1cccc(S(=O)(=O)[O-])c1.[Ca+2].
What is the InChIKey of calcium bis(3-(diethylamino)benzenesulfonate)?
The InChIKey is BWBXAOGIADRUGM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H15NO3S.Ca/c2*1-3-11(4-2)9-6-5-7-10(8-9)15(12,13)14;/h2*5-8H,3-4H2,1-2H3,(H,12,13,14);/q;;+2/p-2.
What are the key properties of calcium bis(3-(diethylamino)benzenesulfonate)?
calcium bis(3-(diethylamino)benzenesulfonate) has a molecular weight of 496.66 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3-(diethylamino)benzenesulfonate) is sourced from PubChem (CID 102504056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).