disodium;benzenesulfonate;dodecyl benzenesulfonate;2-methylprop-2-ene-1-sulfonate

C28H42Na2O9S3 — CID 173198748

IUPACdisodium;benzenesulfonate;dodecyl benzenesulfonate;2-methylprop-2-ene-1-sulfonate
SMILESC=C(C)CS(=O)(=O)[O-].CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.O=S(=O)([O-])c1ccccc1.[Na+].[Na+]
InChIInChI=1S/C18H30O3S.C6H6O3S.C4H8O3S.2Na/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;1-4(2)3-8(5,6)7;;/h11-13,15-16H,2-10,14,17H2,1H3;1-5H,(H,7,8,9);1,3H2,2H3,(H,5,6,7);;/q;;;2*+1/p-2
InChIKeyDWBUXNPINJKBCP-UHFFFAOYSA-L
MW664.82 g/mol
LogP0.02
Rot. Bonds16

About disodium;benzenesulfonate;dodecyl benzenesulfonate;2-methylprop-2-ene-1-sulfonate

disodium;benzenesulfonate;dodecyl benzenesulfonate;2-methylprop-2-ene-1-sulfonate (PubChem CID 173198748) has the molecular formula C28H42Na2O9S3 and a molecular weight of 664.82 g/mol. Its IUPAC name is disodium;benzenesulfonate;dodecyl benzenesulfonate;2-methylprop-2-ene-1-sulfonate.

Molecular Properties

Compound Namedisodium;benzenesulfonate;dodecyl benzenesulfonate;2-methylprop-2-ene-1-sulfonate
PubChem CID173198748
Molecular FormulaC28H42Na2O9S3
Molecular Weight664.82 g/mol
Exact Mass664.18
IUPAC Namedisodium;benzenesulfonate;dodecyl benzenesulfonate;2-methylprop-2-ene-1-sulfonate
SMILESC=C(C)CS(=O)(=O)[O-].CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.O=S(=O)([O-])c1ccccc1.[Na+].[Na+]
InChIInChI=1S/C18H30O3S.C6H6O3S.C4H8O3S.2Na/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;1-4(2)3-8(5,6)7;;/h11-13,15-16H,2-10,14,17H2,1H3;1-5H,(H,7,8,9);1,3H2,2H3,(H,5,6,7);;/q;;;2*+1/p-2
InChIKeyDWBUXNPINJKBCP-UHFFFAOYSA-L
XLogP0.02
TPSA157.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.82
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

sodium;benzenesulfonate;dodecyl benzenesulfonate;prop-2-enoic acid
CID 173198654
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
sodium;benzenesulfonate;dodecyl hydrogen sulfate
CID 175463804
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
CID 162312905
CID 162312905

Frequently Asked Questions

What is the IUPAC name of disodium;benzenesulfonate;dodecyl benzenesulfonate;2-methylprop-2-ene-1-sulfonate?
The IUPAC name of disodium;benzenesulfonate;dodecyl benzenesulfonate;2-methylprop-2-ene-1-sulfonate (CID 173198748) is disodium;benzenesulfonate;dodecyl benzenesulfonate;2-methylprop-2-ene-1-sulfonate.
What is the SMILES notation for disodium;benzenesulfonate;dodecyl benzenesulfonate;2-methylprop-2-ene-1-sulfonate?
The canonical SMILES for disodium;benzenesulfonate;dodecyl benzenesulfonate;2-methylprop-2-ene-1-sulfonate is C=C(C)CS(=O)(=O)[O-].CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.O=S(=O)([O-])c1ccccc1.[Na+].[Na+].
What is the InChIKey of disodium;benzenesulfonate;dodecyl benzenesulfonate;2-methylprop-2-ene-1-sulfonate?
The InChIKey is DWBUXNPINJKBCP-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H30O3S.C6H6O3S.C4H8O3S.2Na/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;1-4(2)3-8(5,6)7;;/h11-13,15-16H,2-10,14,17H2,1H3;1-5H,(H,7,8,9);1,3H2,2H3,(H,5,6,7);;/q;;;2*+1/p-2.
What are the key properties of disodium;benzenesulfonate;dodecyl benzenesulfonate;2-methylprop-2-ene-1-sulfonate?
disodium;benzenesulfonate;dodecyl benzenesulfonate;2-methylprop-2-ene-1-sulfonate has a molecular weight of 664.82 g/mol, XLogP of 0.02, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;benzenesulfonate;dodecyl benzenesulfonate;2-methylprop-2-ene-1-sulfonate is sourced from PubChem (CID 173198748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).