sodium;hydride;1-[4-[4-(1-sulfobutoxy)phenyl]phenoxy]butane-1-sulfonic acid

C20H27NaO8S2 — CID 173175626

IUPACsodium;hydride;1-[4-[4-(1-sulfobutoxy)phenyl]phenoxy]butane-1-sulfonic acid
SMILESCCCC(Oc1ccc(-c2ccc(OC(CCC)S(=O)(=O)O)cc2)cc1)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C20H26O8S2.Na.H/c1-3-5-19(29(21,22)23)27-17-11-7-15(8-12-17)16-9-13-18(14-10-16)28-20(6-4-2)30(24,25)26;;/h7-14,19-20H,3-6H2,1-2H3,(H,21,22,23)(H,24,25,26);;/q;+1;-1
InChIKeyHJWGQGXFTYAYCA-UHFFFAOYSA-N
MW482.55 g/mol
LogP1.26
Rot. Bonds11

About sodium;hydride;1-[4-[4-(1-sulfobutoxy)phenyl]phenoxy]butane-1-sulfonic acid

sodium;hydride;1-[4-[4-(1-sulfobutoxy)phenyl]phenoxy]butane-1-sulfonic acid (PubChem CID 173175626) has the molecular formula C20H27NaO8S2 and a molecular weight of 482.55 g/mol. Its IUPAC name is sodium;hydride;1-[4-[4-(1-sulfobutoxy)phenyl]phenoxy]butane-1-sulfonic acid.

Molecular Properties

Compound Namesodium;hydride;1-[4-[4-(1-sulfobutoxy)phenyl]phenoxy]butane-1-sulfonic acid
PubChem CID173175626
Molecular FormulaC20H27NaO8S2
Molecular Weight482.55 g/mol
Exact Mass482.10
IUPAC Namesodium;hydride;1-[4-[4-(1-sulfobutoxy)phenyl]phenoxy]butane-1-sulfonic acid
SMILESCCCC(Oc1ccc(-c2ccc(OC(CCC)S(=O)(=O)O)cc2)cc1)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C20H26O8S2.Na.H/c1-3-5-19(29(21,22)23)27-17-11-7-15(8-12-17)16-9-13-18(14-10-16)28-20(6-4-2)30(24,25)26;;/h7-14,19-20H,3-6H2,1-2H3,(H,21,22,23)(H,24,25,26);;/q;+1;-1
InChIKeyHJWGQGXFTYAYCA-UHFFFAOYSA-N
XLogP1.26
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(1-sulfobutoxy)naphthalen-1-yl]oxybutane-1-sulfonic acid
CID 87094783
bicyclo[2.2.0]hexa-1,3,5-triene;1-methylsulfonylbutyl acetate
CID 68839700
sodium 1-(4-nonylphenoxy)butane-1-sulfonate
CID 23679654
1-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]butane-1-sulfonic acid
CID 87134645
4-(4-chloroheptan-2-yloxy)benzenesulfonic acid
CID 139938241
1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
CID 139721951
1-(3,4-dipentylphenoxy)propane-1-sulfonic acid
CID 101315219
1-(2,4-dihexylphenoxy)butane-1-sulfonic acid
CID 101315441
ethyl 2-(4-phenylphenoxy)propanoate
CID 10956576
4-(4-octan-2-yloxyphenyl)phenol
CID 14419509
4-[4-[(2S)-octan-2-yl]oxyphenyl]phenol
CID 14419511
ethyl (3S)-3-[4-[4-[4-[(2S)-4-ethoxy-4-oxobutan-2-yl]oxyphenyl]phenyl]phenoxy]butanoate
CID 67763826

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;1-[4-[4-(1-sulfobutoxy)phenyl]phenoxy]butane-1-sulfonic acid?
The IUPAC name of sodium;hydride;1-[4-[4-(1-sulfobutoxy)phenyl]phenoxy]butane-1-sulfonic acid (CID 173175626) is sodium;hydride;1-[4-[4-(1-sulfobutoxy)phenyl]phenoxy]butane-1-sulfonic acid.
What is the SMILES notation for sodium;hydride;1-[4-[4-(1-sulfobutoxy)phenyl]phenoxy]butane-1-sulfonic acid?
The canonical SMILES for sodium;hydride;1-[4-[4-(1-sulfobutoxy)phenyl]phenoxy]butane-1-sulfonic acid is CCCC(Oc1ccc(-c2ccc(OC(CCC)S(=O)(=O)O)cc2)cc1)S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;1-[4-[4-(1-sulfobutoxy)phenyl]phenoxy]butane-1-sulfonic acid?
The InChIKey is HJWGQGXFTYAYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O8S2.Na.H/c1-3-5-19(29(21,22)23)27-17-11-7-15(8-12-17)16-9-13-18(14-10-16)28-20(6-4-2)30(24,25)26;;/h7-14,19-20H,3-6H2,1-2H3,(H,21,22,23)(H,24,25,26);;/q;+1;-1.
What are the key properties of sodium;hydride;1-[4-[4-(1-sulfobutoxy)phenyl]phenoxy]butane-1-sulfonic acid?
sodium;hydride;1-[4-[4-(1-sulfobutoxy)phenyl]phenoxy]butane-1-sulfonic acid has a molecular weight of 482.55 g/mol, XLogP of 1.26, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;1-[4-[4-(1-sulfobutoxy)phenyl]phenoxy]butane-1-sulfonic acid is sourced from PubChem (CID 173175626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).