tetrasodium;dodecyl benzenesulfonate;hydride;phosphoric acid

C18H37Na4O7PS — CID 173456608

IUPACtetrasodium;dodecyl benzenesulfonate;hydride;phosphoric acid
SMILESCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.O=P(O)(O)O.[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C18H30O3S.4Na.H3O4P.4H/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;;;;;1-5(2,3)4;;;;/h11-13,15-16H,2-10,14,17H2,1H3;;;;;(H3,1,2,3,4);;;;/q;4*+1;;4*-1
InChIKeyLHRMWAPEIAEICV-UHFFFAOYSA-N
MW520.49 g/mol
LogP-7.15
Rot. Bonds13

About tetrasodium;dodecyl benzenesulfonate;hydride;phosphoric acid

tetrasodium;dodecyl benzenesulfonate;hydride;phosphoric acid (PubChem CID 173456608) has the molecular formula C18H37Na4O7PS and a molecular weight of 520.49 g/mol. Its IUPAC name is tetrasodium;dodecyl benzenesulfonate;hydride;phosphoric acid.

Molecular Properties

Compound Nametetrasodium;dodecyl benzenesulfonate;hydride;phosphoric acid
PubChem CID173456608
Molecular FormulaC18H37Na4O7PS
Molecular Weight520.49 g/mol
Exact Mass520.16
IUPAC Nametetrasodium;dodecyl benzenesulfonate;hydride;phosphoric acid
SMILESCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.O=P(O)(O)O.[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C18H30O3S.4Na.H3O4P.4H/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;;;;;1-5(2,3)4;;;;/h11-13,15-16H,2-10,14,17H2,1H3;;;;;(H3,1,2,3,4);;;;/q;4*+1;;4*-1
InChIKeyLHRMWAPEIAEICV-UHFFFAOYSA-N
XLogP-7.15
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.49
LogP ≤ 5-7.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;tetradecyl benzenesulfonate
CID 173118998
tetrasodium;dodecyl benzenesulfonate;hydride
CID 175041944
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
potassium;hydride;pentadecyl benzenesulfonate
CID 173412768
calcium;decyl benzenesulfonate;hydride
CID 173115657
disodium;dodecyl benzenesulfonate;dibromide
CID 159332987
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 157196428
CID 157196428
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
azane;tetradecyl benzenesulfonate
CID 87099151

Frequently Asked Questions

What is the IUPAC name of tetrasodium;dodecyl benzenesulfonate;hydride;phosphoric acid?
The IUPAC name of tetrasodium;dodecyl benzenesulfonate;hydride;phosphoric acid (CID 173456608) is tetrasodium;dodecyl benzenesulfonate;hydride;phosphoric acid.
What is the SMILES notation for tetrasodium;dodecyl benzenesulfonate;hydride;phosphoric acid?
The canonical SMILES for tetrasodium;dodecyl benzenesulfonate;hydride;phosphoric acid is CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.O=P(O)(O)O.[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;dodecyl benzenesulfonate;hydride;phosphoric acid?
The InChIKey is LHRMWAPEIAEICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.4Na.H3O4P.4H/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;;;;;1-5(2,3)4;;;;/h11-13,15-16H,2-10,14,17H2,1H3;;;;;(H3,1,2,3,4);;;;/q;4*+1;;4*-1.
What are the key properties of tetrasodium;dodecyl benzenesulfonate;hydride;phosphoric acid?
tetrasodium;dodecyl benzenesulfonate;hydride;phosphoric acid has a molecular weight of 520.49 g/mol, XLogP of -7.15, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;dodecyl benzenesulfonate;hydride;phosphoric acid is sourced from PubChem (CID 173456608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).