calcium;dodecyl benzenesulfonate;hydride;oxirane

C20H36CaO4S — CID 173359133

IUPACcalcium;dodecyl benzenesulfonate;hydride;oxirane
SMILESC1CO1.CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C18H30O3S.C2H4O.Ca.2H/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;1-2-3-1;;;/h11-13,15-16H,2-10,14,17H2,1H3;1-2H2;;;/q;;+2;2*-1
InChIKeyMTHVHOKYSGBVTN-UHFFFAOYSA-N
MW412.65 g/mol
LogP5.17
Rot. Bonds13

About calcium;dodecyl benzenesulfonate;hydride;oxirane

calcium;dodecyl benzenesulfonate;hydride;oxirane (PubChem CID 173359133) has the molecular formula C20H36CaO4S and a molecular weight of 412.65 g/mol. Its IUPAC name is calcium;dodecyl benzenesulfonate;hydride;oxirane.

Molecular Properties

Compound Namecalcium;dodecyl benzenesulfonate;hydride;oxirane
PubChem CID173359133
Molecular FormulaC20H36CaO4S
Molecular Weight412.65 g/mol
Exact Mass412.20
IUPAC Namecalcium;dodecyl benzenesulfonate;hydride;oxirane
SMILESC1CO1.CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C18H30O3S.C2H4O.Ca.2H/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;1-2-3-1;;;/h11-13,15-16H,2-10,14,17H2,1H3;1-2H2;;;/q;;+2;2*-1
InChIKeyMTHVHOKYSGBVTN-UHFFFAOYSA-N
XLogP5.17
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.65
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

dodecyl benzenesulfonate;oxirane
CID 160525066
calcium;decyl benzenesulfonate;hydride
CID 173115657
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
potassium;hydride;pentadecyl benzenesulfonate
CID 173412768
tetrasodium;dodecyl benzenesulfonate;hydride
CID 175041944
sodium;hydride;tetradecyl benzenesulfonate
CID 173118998
CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
azane;tetradecyl benzenesulfonate
CID 87099151

Frequently Asked Questions

What is the IUPAC name of calcium;dodecyl benzenesulfonate;hydride;oxirane?
The IUPAC name of calcium;dodecyl benzenesulfonate;hydride;oxirane (CID 173359133) is calcium;dodecyl benzenesulfonate;hydride;oxirane.
What is the SMILES notation for calcium;dodecyl benzenesulfonate;hydride;oxirane?
The canonical SMILES for calcium;dodecyl benzenesulfonate;hydride;oxirane is C1CO1.CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;dodecyl benzenesulfonate;hydride;oxirane?
The InChIKey is MTHVHOKYSGBVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.C2H4O.Ca.2H/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;1-2-3-1;;;/h11-13,15-16H,2-10,14,17H2,1H3;1-2H2;;;/q;;+2;2*-1.
What are the key properties of calcium;dodecyl benzenesulfonate;hydride;oxirane?
calcium;dodecyl benzenesulfonate;hydride;oxirane has a molecular weight of 412.65 g/mol, XLogP of 5.17, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;dodecyl benzenesulfonate;hydride;oxirane is sourced from PubChem (CID 173359133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).