disodium;dodecyl benzenesulfonate;bis(prop-2-enyl sulfate)

C24H40Na2O11S3 — CID 174863105

IUPACdisodium;dodecyl benzenesulfonate;bis(prop-2-enyl sulfate)
SMILESC=CCOS(=O)(=O)[O-].C=CCOS(=O)(=O)[O-].CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.[Na+].[Na+]
InChIInChI=1S/C18H30O3S.2C3H6O4S.2Na/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;2*1-2-3-7-8(4,5)6;;/h11-13,15-16H,2-10,14,17H2,1H3;2*2H,1,3H2,(H,4,5,6);;/q;;;2*+1/p-2
InChIKeyUCJPVQDRAIOIQS-UHFFFAOYSA-L
MW646.75 g/mol
LogP-1.38
Rot. Bonds19

About disodium;dodecyl benzenesulfonate;bis(prop-2-enyl sulfate)

disodium;dodecyl benzenesulfonate;bis(prop-2-enyl sulfate) (PubChem CID 174863105) has the molecular formula C24H40Na2O11S3 and a molecular weight of 646.75 g/mol. Its IUPAC name is disodium;dodecyl benzenesulfonate;bis(prop-2-enyl sulfate).

Molecular Properties

Compound Namedisodium;dodecyl benzenesulfonate;bis(prop-2-enyl sulfate)
PubChem CID174863105
Molecular FormulaC24H40Na2O11S3
Molecular Weight646.75 g/mol
Exact Mass646.15
IUPAC Namedisodium;dodecyl benzenesulfonate;bis(prop-2-enyl sulfate)
SMILESC=CCOS(=O)(=O)[O-].C=CCOS(=O)(=O)[O-].CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.[Na+].[Na+]
InChIInChI=1S/C18H30O3S.2C3H6O4S.2Na/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;2*1-2-3-7-8(4,5)6;;/h11-13,15-16H,2-10,14,17H2,1H3;2*2H,1,3H2,(H,4,5,6);;/q;;;2*+1/p-2
InChIKeyUCJPVQDRAIOIQS-UHFFFAOYSA-L
XLogP-1.38
TPSA176.23 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.75
LogP ≤ 5-1.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze disodium;dodecyl benzenesulfonate;bis(prop-2-enyl sulfate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;dodecyl benzenesulfonate;prop-1-ene
CID 174523666
sodium;hydride;tetradecyl benzenesulfonate
CID 173118998
disodium;dodecyl benzenesulfonate;dibromide
CID 159332987
tetrasodium;dodecyl benzenesulfonate;hydride
CID 175041944
CID 159146829
CID 159146829
CID 161209831
CID 161209831
CID 157196428
CID 157196428
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
sodium;benzenesulfonate;dodecyl benzenesulfonate;prop-2-enoic acid
CID 173198654
azane;tetradecyl benzenesulfonate
CID 87099151
lithium;dodecyl benzenesulfonate;hydride
CID 173012007

Frequently Asked Questions

What is the IUPAC name of disodium;dodecyl benzenesulfonate;bis(prop-2-enyl sulfate)?
The IUPAC name of disodium;dodecyl benzenesulfonate;bis(prop-2-enyl sulfate) (CID 174863105) is disodium;dodecyl benzenesulfonate;bis(prop-2-enyl sulfate).
What is the SMILES notation for disodium;dodecyl benzenesulfonate;bis(prop-2-enyl sulfate)?
The canonical SMILES for disodium;dodecyl benzenesulfonate;bis(prop-2-enyl sulfate) is C=CCOS(=O)(=O)[O-].C=CCOS(=O)(=O)[O-].CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.[Na+].[Na+].
What is the InChIKey of disodium;dodecyl benzenesulfonate;bis(prop-2-enyl sulfate)?
The InChIKey is UCJPVQDRAIOIQS-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H30O3S.2C3H6O4S.2Na/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;2*1-2-3-7-8(4,5)6;;/h11-13,15-16H,2-10,14,17H2,1H3;2*2H,1,3H2,(H,4,5,6);;/q;;;2*+1/p-2.
What are the key properties of disodium;dodecyl benzenesulfonate;bis(prop-2-enyl sulfate)?
disodium;dodecyl benzenesulfonate;bis(prop-2-enyl sulfate) has a molecular weight of 646.75 g/mol, XLogP of -1.38, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;dodecyl benzenesulfonate;bis(prop-2-enyl sulfate) is sourced from PubChem (CID 174863105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).