sodium;benzenesulfonate;dodecyl benzenesulfonate;prop-2-enoic acid

C27H39NaO8S2 — CID 173198654

IUPACsodium;benzenesulfonate;dodecyl benzenesulfonate;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.O=S(=O)([O-])c1ccccc1.[Na+]
InChIInChI=1S/C18H30O3S.C6H6O3S.C3H4O2.Na/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;7-10(8,9)6-4-2-1-3-5-6;1-2-3(4)5;/h11-13,15-16H,2-10,14,17H2,1H3;1-5H,(H,7,8,9);2H,1H2,(H,4,5);/q;;;+1/p-1
InChIKeyYFHWOCURYZUDFG-UHFFFAOYSA-M
MW578.73 g/mol
LogP3.16
Rot. Bonds15

About sodium;benzenesulfonate;dodecyl benzenesulfonate;prop-2-enoic acid

sodium;benzenesulfonate;dodecyl benzenesulfonate;prop-2-enoic acid (PubChem CID 173198654) has the molecular formula C27H39NaO8S2 and a molecular weight of 578.73 g/mol. Its IUPAC name is sodium;benzenesulfonate;dodecyl benzenesulfonate;prop-2-enoic acid.

Molecular Properties

Compound Namesodium;benzenesulfonate;dodecyl benzenesulfonate;prop-2-enoic acid
PubChem CID173198654
Molecular FormulaC27H39NaO8S2
Molecular Weight578.73 g/mol
Exact Mass578.20
IUPAC Namesodium;benzenesulfonate;dodecyl benzenesulfonate;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.O=S(=O)([O-])c1ccccc1.[Na+]
InChIInChI=1S/C18H30O3S.C6H6O3S.C3H4O2.Na/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;7-10(8,9)6-4-2-1-3-5-6;1-2-3(4)5;/h11-13,15-16H,2-10,14,17H2,1H3;1-5H,(H,7,8,9);2H,1H2,(H,4,5);/q;;;+1/p-1
InChIKeyYFHWOCURYZUDFG-UHFFFAOYSA-M
XLogP3.16
TPSA137.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.73
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;prop-2-enamide;tridecyl benzenesulfonate
CID 175171683
disodium;benzenesulfonate;dodecyl benzenesulfonate;2-methylprop-2-ene-1-sulfonate
CID 173198748
sodium;dodecyl benzenesulfonate;prop-1-ene
CID 174523666
disodium;dodecyl benzenesulfonate;bis(prop-2-enyl sulfate)
CID 174863105
sodium;hydride;tetradecyl benzenesulfonate
CID 173118998
disodium;dodecyl benzenesulfonate;dibromide
CID 159332987
tetrasodium;dodecyl benzenesulfonate;hydride
CID 175041944
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 157196428
CID 157196428
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354

Frequently Asked Questions

What is the IUPAC name of sodium;benzenesulfonate;dodecyl benzenesulfonate;prop-2-enoic acid?
The IUPAC name of sodium;benzenesulfonate;dodecyl benzenesulfonate;prop-2-enoic acid (CID 173198654) is sodium;benzenesulfonate;dodecyl benzenesulfonate;prop-2-enoic acid.
What is the SMILES notation for sodium;benzenesulfonate;dodecyl benzenesulfonate;prop-2-enoic acid?
The canonical SMILES for sodium;benzenesulfonate;dodecyl benzenesulfonate;prop-2-enoic acid is C=CC(=O)O.CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.O=S(=O)([O-])c1ccccc1.[Na+].
What is the InChIKey of sodium;benzenesulfonate;dodecyl benzenesulfonate;prop-2-enoic acid?
The InChIKey is YFHWOCURYZUDFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30O3S.C6H6O3S.C3H4O2.Na/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;7-10(8,9)6-4-2-1-3-5-6;1-2-3(4)5;/h11-13,15-16H,2-10,14,17H2,1H3;1-5H,(H,7,8,9);2H,1H2,(H,4,5);/q;;;+1/p-1.
What are the key properties of sodium;benzenesulfonate;dodecyl benzenesulfonate;prop-2-enoic acid?
sodium;benzenesulfonate;dodecyl benzenesulfonate;prop-2-enoic acid has a molecular weight of 578.73 g/mol, XLogP of 3.16, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzenesulfonate;dodecyl benzenesulfonate;prop-2-enoic acid is sourced from PubChem (CID 173198654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).