sodium;sulfur trioxide;3-(2,3,3-trimethyl-5H-indol-1-ium-5-id-1-yl)propane-1-sulfonate

C14H18NNaO6S2 — CID 158490347

IUPACsodium;sulfur trioxide;3-(2,3,3-trimethyl-5H-indol-1-ium-5-id-1-yl)propane-1-sulfonate
SMILESCC1=[N+](CCCS(=O)(=O)[O-])c2cc[c-]cc2C1(C)C.O=S(=O)=O.[Na+]
InChIInChI=1S/C14H19NO3S.Na.O3S/c1-11-14(2,3)12-7-4-5-8-13(12)15(11)9-6-10-19(16,17)18;;1-4(2)3/h5,7-8H,6,9-10H2,1-3H3,(H,16,17,18);;/q;+1;/p-1
InChIKeyKGLYBQICQXMDNC-UHFFFAOYSA-M
MW383.42 g/mol
LogP-2.18
Rot. Bonds4

About sodium;sulfur trioxide;3-(2,3,3-trimethyl-5H-indol-1-ium-5-id-1-yl)propane-1-sulfonate

sodium;sulfur trioxide;3-(2,3,3-trimethyl-5H-indol-1-ium-5-id-1-yl)propane-1-sulfonate (PubChem CID 158490347) has the molecular formula C14H18NNaO6S2 and a molecular weight of 383.42 g/mol. Its IUPAC name is sodium;sulfur trioxide;3-(2,3,3-trimethyl-5H-indol-1-ium-5-id-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Namesodium;sulfur trioxide;3-(2,3,3-trimethyl-5H-indol-1-ium-5-id-1-yl)propane-1-sulfonate
PubChem CID158490347
Molecular FormulaC14H18NNaO6S2
Molecular Weight383.42 g/mol
Exact Mass383.05
IUPAC Namesodium;sulfur trioxide;3-(2,3,3-trimethyl-5H-indol-1-ium-5-id-1-yl)propane-1-sulfonate
SMILESCC1=[N+](CCCS(=O)(=O)[O-])c2cc[c-]cc2C1(C)C.O=S(=O)=O.[Na+]
InChIInChI=1S/C14H19NO3S.Na.O3S/c1-11-14(2,3)12-7-4-5-8-13(12)15(11)9-6-10-19(16,17)18;;1-4(2)3/h5,7-8H,6,9-10H2,1-3H3,(H,16,17,18);;/q;+1;/p-1
InChIKeyKGLYBQICQXMDNC-UHFFFAOYSA-M
XLogP-2.18
TPSA111.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 5-2.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,3,3,5-tetramethylindol-1-ium-1-yl)butane-1-sulfonate
CID 16637289
sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87803043
3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonate
CID 59866370
1-butyl-2,3,3-trimethylindol-1-ium-5-sulfonate
CID 23283828
3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 91303876
3-[5-(9H-fluoren-9-yloxycarbonylamino)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate
CID 87679325
4-(2,3,3-trimethylbenzo[g]indol-1-ium-1-yl)butane-1-sulfonate
CID 16637287
sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5H-indol-1-ium-5-id-1-yl]propane-1-sulfonate
CID 58341931
tetrasodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide
CID 159131458
disodium;4-[1,1,2-trimethyl-8-(4-sulfonatobutoxy)benzo[e]indol-3-ium-3-yl]butane-1-sulfonate
CID 140576373
sodium;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;bromide
CID 163296952
4-[2,3-dimethyl-1-(4-sulfonatobutyl)-5-(trifluoromethylsulfanyl)indol-1-ium-3-yl]butane-1-sulfonate
CID 87185957

Frequently Asked Questions

What is the IUPAC name of sodium;sulfur trioxide;3-(2,3,3-trimethyl-5H-indol-1-ium-5-id-1-yl)propane-1-sulfonate?
The IUPAC name of sodium;sulfur trioxide;3-(2,3,3-trimethyl-5H-indol-1-ium-5-id-1-yl)propane-1-sulfonate (CID 158490347) is sodium;sulfur trioxide;3-(2,3,3-trimethyl-5H-indol-1-ium-5-id-1-yl)propane-1-sulfonate.
What is the SMILES notation for sodium;sulfur trioxide;3-(2,3,3-trimethyl-5H-indol-1-ium-5-id-1-yl)propane-1-sulfonate?
The canonical SMILES for sodium;sulfur trioxide;3-(2,3,3-trimethyl-5H-indol-1-ium-5-id-1-yl)propane-1-sulfonate is CC1=[N+](CCCS(=O)(=O)[O-])c2cc[c-]cc2C1(C)C.O=S(=O)=O.[Na+].
What is the InChIKey of sodium;sulfur trioxide;3-(2,3,3-trimethyl-5H-indol-1-ium-5-id-1-yl)propane-1-sulfonate?
The InChIKey is KGLYBQICQXMDNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19NO3S.Na.O3S/c1-11-14(2,3)12-7-4-5-8-13(12)15(11)9-6-10-19(16,17)18;;1-4(2)3/h5,7-8H,6,9-10H2,1-3H3,(H,16,17,18);;/q;+1;/p-1.
What are the key properties of sodium;sulfur trioxide;3-(2,3,3-trimethyl-5H-indol-1-ium-5-id-1-yl)propane-1-sulfonate?
sodium;sulfur trioxide;3-(2,3,3-trimethyl-5H-indol-1-ium-5-id-1-yl)propane-1-sulfonate has a molecular weight of 383.42 g/mol, XLogP of -2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;sulfur trioxide;3-(2,3,3-trimethyl-5H-indol-1-ium-5-id-1-yl)propane-1-sulfonate is sourced from PubChem (CID 158490347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).