sodium;dodecane-1-sulfonate;propan-2-yl naphthalene-1-sulfonate

C25H39NaO6S2 — CID 159550616

IUPACsodium;dodecane-1-sulfonate;propan-2-yl naphthalene-1-sulfonate
SMILESCC(C)OS(=O)(=O)c1cccc2ccccc12.CCCCCCCCCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H14O3S.C12H26O3S.Na/c1-10(2)16-17(14,15)13-9-5-7-11-6-3-4-8-12(11)13;1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;/h3-10H,1-2H3;2-12H2,1H3,(H,13,14,15);/q;;+1/p-1
InChIKeyYMNVFLHWQYUPNQ-UHFFFAOYSA-M
MW522.71 g/mol
LogP3.41
Rot. Bonds14

About sodium;dodecane-1-sulfonate;propan-2-yl naphthalene-1-sulfonate

sodium;dodecane-1-sulfonate;propan-2-yl naphthalene-1-sulfonate (PubChem CID 159550616) has the molecular formula C25H39NaO6S2 and a molecular weight of 522.71 g/mol. Its IUPAC name is sodium;dodecane-1-sulfonate;propan-2-yl naphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium;dodecane-1-sulfonate;propan-2-yl naphthalene-1-sulfonate
PubChem CID159550616
Molecular FormulaC25H39NaO6S2
Molecular Weight522.71 g/mol
Exact Mass522.21
IUPAC Namesodium;dodecane-1-sulfonate;propan-2-yl naphthalene-1-sulfonate
SMILESCC(C)OS(=O)(=O)c1cccc2ccccc12.CCCCCCCCCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H14O3S.C12H26O3S.Na/c1-10(2)16-17(14,15)13-9-5-7-11-6-3-4-8-12(11)13;1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;/h3-10H,1-2H3;2-12H2,1H3,(H,13,14,15);/q;;+1/p-1
InChIKeyYMNVFLHWQYUPNQ-UHFFFAOYSA-M
XLogP3.41
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.71
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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;formaldehyde;naphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate
CID 174934330
CID 160937661
CID 160937661
sodium;hydride;octyl naphthalene-1-sulfonate
CID 173042835
tetracosyl naphthalene-1-sulfonate
CID 158617627
calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate
CID 174802695
CID 57352872
CID 57352872
calcium;decyl naphthalene-1-sulfonate;hydride
CID 175405341
calcium;dodecyl naphthalene-1-sulfonate;hydride
CID 173445411
naphthalen-1-yl pentadecane-1-sulfonate
CID 87678108
sodium;butyl naphthalene-1-sulfonate;dodecane
CID 159299814
sodium;benzene;dodecane-1-sulfonate
CID 87709853
calcium;hydride;naphthalen-1-yl dodecane-1-sulfonate
CID 174591731

Frequently Asked Questions

What is the IUPAC name of sodium;dodecane-1-sulfonate;propan-2-yl naphthalene-1-sulfonate?
The IUPAC name of sodium;dodecane-1-sulfonate;propan-2-yl naphthalene-1-sulfonate (CID 159550616) is sodium;dodecane-1-sulfonate;propan-2-yl naphthalene-1-sulfonate.
What is the SMILES notation for sodium;dodecane-1-sulfonate;propan-2-yl naphthalene-1-sulfonate?
The canonical SMILES for sodium;dodecane-1-sulfonate;propan-2-yl naphthalene-1-sulfonate is CC(C)OS(=O)(=O)c1cccc2ccccc12.CCCCCCCCCCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium;dodecane-1-sulfonate;propan-2-yl naphthalene-1-sulfonate?
The InChIKey is YMNVFLHWQYUPNQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14O3S.C12H26O3S.Na/c1-10(2)16-17(14,15)13-9-5-7-11-6-3-4-8-12(11)13;1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;/h3-10H,1-2H3;2-12H2,1H3,(H,13,14,15);/q;;+1/p-1.
What are the key properties of sodium;dodecane-1-sulfonate;propan-2-yl naphthalene-1-sulfonate?
sodium;dodecane-1-sulfonate;propan-2-yl naphthalene-1-sulfonate has a molecular weight of 522.71 g/mol, XLogP of 3.41, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dodecane-1-sulfonate;propan-2-yl naphthalene-1-sulfonate is sourced from PubChem (CID 159550616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).