sodium 4-[4-(4-phenylhexan-2-yl)phenoxy]butane-1-sulfonate

C22H29NaO4S — CID 20717984

IUPACsodium 4-[4-(4-phenylhexan-2-yl)phenoxy]butane-1-sulfonate
SMILESCCC(CC(C)c1ccc(OCCCCS(=O)(=O)[O-])cc1)c1ccccc1.[Na+]
InChIInChI=1S/C22H30O4S.Na/c1-3-19(21-9-5-4-6-10-21)17-18(2)20-11-13-22(14-12-20)26-15-7-8-16-27(23,24)25;/h4-6,9-14,18-19H,3,7-8,15-17H2,1-2H3,(H,23,24,25);/q;+1/p-1
InChIKeyXMLHPOKVVSVWLD-UHFFFAOYSA-M
MW412.53 g/mol
LogP2.08
Rot. Bonds11

About sodium 4-[4-(4-phenylhexan-2-yl)phenoxy]butane-1-sulfonate

sodium 4-[4-(4-phenylhexan-2-yl)phenoxy]butane-1-sulfonate (PubChem CID 20717984) has the molecular formula C22H29NaO4S and a molecular weight of 412.53 g/mol. Its IUPAC name is sodium 4-[4-(4-phenylhexan-2-yl)phenoxy]butane-1-sulfonate.

Molecular Properties

Compound Namesodium 4-[4-(4-phenylhexan-2-yl)phenoxy]butane-1-sulfonate
PubChem CID20717984
Molecular FormulaC22H29NaO4S
Molecular Weight412.53 g/mol
Exact Mass412.17
IUPAC Namesodium 4-[4-(4-phenylhexan-2-yl)phenoxy]butane-1-sulfonate
SMILESCCC(CC(C)c1ccc(OCCCCS(=O)(=O)[O-])cc1)c1ccccc1.[Na+]
InChIInChI=1S/C22H30O4S.Na/c1-3-19(21-9-5-4-6-10-21)17-18(2)20-11-13-22(14-12-20)26-15-7-8-16-27(23,24)25;/h4-6,9-14,18-19H,3,7-8,15-17H2,1-2H3,(H,23,24,25);/q;+1/p-1
InChIKeyXMLHPOKVVSVWLD-UHFFFAOYSA-M
XLogP2.08
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-(4-phenylhexan-2-yl)benzene
CID 134214893
magnesium 4-[6-phenyl-4-(4-sulfonatophenyl)octan-2-yl]benzenesulfonate
CID 172972808
4-(5-phenylhexan-3-yl)benzenesulfonic acid
CID 18731128
N-(iminomethylidene)-4-(4-phenylhexan-2-yl)benzenesulfonamide
CID 177097702
1-[(2-methylpropan-2-yl)oxy]-4-(4-phenylhexan-2-yl)benzene
CID 134214907
3-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N,N-dimethylpropan-1-amine
CID 58969107
sodium 4-[4-[2-(4-octoxyphenyl)-1,2-diphenylethenyl]phenoxy]butane-1-sulfonate
CID 172972787
1-butan-2-yl-4-(4,6-diphenyloctan-2-yl)benzene
CID 23386381
4-[4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis(4-sulfonatophenyl)dotriacontan-2-yl]benzenesulfonate
CID 170529004
bis(butan-2-ylbenzene);[(2S)-4,6-diphenyloctan-2-yl]benzene;ethane;[(5R)-1-ethyl-3-methyl-5-phenylhexyl]benzene;methanesulfonate;2-methylbutane
CID 158207148
4-(5-phenylhexan-3-yl)benzoic acid
CID 20813389
2-[4-[5-(4-butan-2-ylphenyl)hexan-3-yl]phenoxy]-N-ethyl-N-methylethanamine
CID 58969106

Frequently Asked Questions

What is the IUPAC name of sodium 4-[4-(4-phenylhexan-2-yl)phenoxy]butane-1-sulfonate?
The IUPAC name of sodium 4-[4-(4-phenylhexan-2-yl)phenoxy]butane-1-sulfonate (CID 20717984) is sodium 4-[4-(4-phenylhexan-2-yl)phenoxy]butane-1-sulfonate.
What is the SMILES notation for sodium 4-[4-(4-phenylhexan-2-yl)phenoxy]butane-1-sulfonate?
The canonical SMILES for sodium 4-[4-(4-phenylhexan-2-yl)phenoxy]butane-1-sulfonate is CCC(CC(C)c1ccc(OCCCCS(=O)(=O)[O-])cc1)c1ccccc1.[Na+].
What is the InChIKey of sodium 4-[4-(4-phenylhexan-2-yl)phenoxy]butane-1-sulfonate?
The InChIKey is XMLHPOKVVSVWLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H30O4S.Na/c1-3-19(21-9-5-4-6-10-21)17-18(2)20-11-13-22(14-12-20)26-15-7-8-16-27(23,24)25;/h4-6,9-14,18-19H,3,7-8,15-17H2,1-2H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium 4-[4-(4-phenylhexan-2-yl)phenoxy]butane-1-sulfonate?
sodium 4-[4-(4-phenylhexan-2-yl)phenoxy]butane-1-sulfonate has a molecular weight of 412.53 g/mol, XLogP of 2.08, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[4-(4-phenylhexan-2-yl)phenoxy]butane-1-sulfonate is sourced from PubChem (CID 20717984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).