sodium;3-[3-(4-decyl-1,3-dioxolan-2-yl)-4-nitrophenoxy]propane-1-sulfonate;methane

C23H38NNaO8S — CID 160718602

IUPACsodium;3-[3-(4-decyl-1,3-dioxolan-2-yl)-4-nitrophenoxy]propane-1-sulfonate;methane
SMILESC.CCCCCCCCCCC1COC(c2cc(OCCCS(=O)(=O)[O-])ccc2[N+](=O)[O-])O1.[Na+]
InChIInChI=1S/C22H35NO8S.CH4.Na/c1-2-3-4-5-6-7-8-9-11-19-17-30-22(31-19)20-16-18(12-13-21(20)23(24)25)29-14-10-15-32(26,27)28;;/h12-13,16,19,22H,2-11,14-15,17H2,1H3,(H,26,27,28);1H4;/q;;+1/p-1
InChIKeyRSULLAMBXXVUOV-UHFFFAOYSA-M
MW511.61 g/mol
LogP2.49
Rot. Bonds16

About sodium;3-[3-(4-decyl-1,3-dioxolan-2-yl)-4-nitrophenoxy]propane-1-sulfonate;methane

sodium;3-[3-(4-decyl-1,3-dioxolan-2-yl)-4-nitrophenoxy]propane-1-sulfonate;methane (PubChem CID 160718602) has the molecular formula C23H38NNaO8S and a molecular weight of 511.61 g/mol. Its IUPAC name is sodium;3-[3-(4-decyl-1,3-dioxolan-2-yl)-4-nitrophenoxy]propane-1-sulfonate;methane.

Molecular Properties

Compound Namesodium;3-[3-(4-decyl-1,3-dioxolan-2-yl)-4-nitrophenoxy]propane-1-sulfonate;methane
PubChem CID160718602
Molecular FormulaC23H38NNaO8S
Molecular Weight511.61 g/mol
Exact Mass511.22
IUPAC Namesodium;3-[3-(4-decyl-1,3-dioxolan-2-yl)-4-nitrophenoxy]propane-1-sulfonate;methane
SMILESC.CCCCCCCCCCC1COC(c2cc(OCCCS(=O)(=O)[O-])ccc2[N+](=O)[O-])O1.[Na+]
InChIInChI=1S/C22H35NO8S.CH4.Na/c1-2-3-4-5-6-7-8-9-11-19-17-30-22(31-19)20-16-18(12-13-21(20)23(24)25)29-14-10-15-32(26,27)28;;/h12-13,16,19,22H,2-11,14-15,17H2,1H3,(H,26,27,28);1H4;/q;;+1/p-1
InChIKeyRSULLAMBXXVUOV-UHFFFAOYSA-M
XLogP2.49
TPSA128.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.61
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]-1,3-dioxolane
CID 10264953
5-butyl-2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-1,3-dioxane
CID 57067189
2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-5-propyl-1,3-dioxane
CID 57159150
(2R,6R)-2,6-dimethyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium
CID 2181659
5-heptoxy-2-nitrobenzonitrile
CID 115501456
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
2-(4-butoxyphenyl)-5-heptyl-4-methyl-1,3-dioxane
CID 54505842
4-hexyl-2-phenyl-1,3-dioxolane
CID 13289082
sodium 3-[2-[2-[2-(4-tridecylphenoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonate
CID 23522406
5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
CID 12924949
sodium 2-(4-octylphenoxy)ethanesulfonate
CID 22947527
2-(4-butoxyphenyl)-4-pentyl-1,3-dioxane
CID 23041609

Frequently Asked Questions

What is the IUPAC name of sodium;3-[3-(4-decyl-1,3-dioxolan-2-yl)-4-nitrophenoxy]propane-1-sulfonate;methane?
The IUPAC name of sodium;3-[3-(4-decyl-1,3-dioxolan-2-yl)-4-nitrophenoxy]propane-1-sulfonate;methane (CID 160718602) is sodium;3-[3-(4-decyl-1,3-dioxolan-2-yl)-4-nitrophenoxy]propane-1-sulfonate;methane.
What is the SMILES notation for sodium;3-[3-(4-decyl-1,3-dioxolan-2-yl)-4-nitrophenoxy]propane-1-sulfonate;methane?
The canonical SMILES for sodium;3-[3-(4-decyl-1,3-dioxolan-2-yl)-4-nitrophenoxy]propane-1-sulfonate;methane is C.CCCCCCCCCCC1COC(c2cc(OCCCS(=O)(=O)[O-])ccc2[N+](=O)[O-])O1.[Na+].
What is the InChIKey of sodium;3-[3-(4-decyl-1,3-dioxolan-2-yl)-4-nitrophenoxy]propane-1-sulfonate;methane?
The InChIKey is RSULLAMBXXVUOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H35NO8S.CH4.Na/c1-2-3-4-5-6-7-8-9-11-19-17-30-22(31-19)20-16-18(12-13-21(20)23(24)25)29-14-10-15-32(26,27)28;;/h12-13,16,19,22H,2-11,14-15,17H2,1H3,(H,26,27,28);1H4;/q;;+1/p-1.
What are the key properties of sodium;3-[3-(4-decyl-1,3-dioxolan-2-yl)-4-nitrophenoxy]propane-1-sulfonate;methane?
sodium;3-[3-(4-decyl-1,3-dioxolan-2-yl)-4-nitrophenoxy]propane-1-sulfonate;methane has a molecular weight of 511.61 g/mol, XLogP of 2.49, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[3-(4-decyl-1,3-dioxolan-2-yl)-4-nitrophenoxy]propane-1-sulfonate;methane is sourced from PubChem (CID 160718602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).