sodium 4-[4-[2-(4-octoxyphenyl)-1,2-diphenylethenyl]phenoxy]butane-1-sulfonate

C38H43NaO5S — CID 172972787

IUPACsodium 4-[4-[2-(4-octoxyphenyl)-1,2-diphenylethenyl]phenoxy]butane-1-sulfonate
SMILESCCCCCCCCOc1ccc(C(=C(c2ccccc2)c2ccc(OCCCCS(=O)(=O)[O-])cc2)c2ccccc2)cc1.[Na+]
InChIInChI=1S/C38H44O5S.Na/c1-2-3-4-5-6-13-28-42-35-24-20-33(21-25-35)37(31-16-9-7-10-17-31)38(32-18-11-8-12-19-32)34-22-26-36(27-23-34)43-29-14-15-30-44(39,40)41;/h7-12,16-27H,2-6,13-15,28-30H2,1H3,(H,39,40,41);/q;+1/p-1
InChIKeySLSFEFIICUHJRV-UHFFFAOYSA-M
MW634.81 g/mol
LogP6.14
Rot. Bonds18

About sodium 4-[4-[2-(4-octoxyphenyl)-1,2-diphenylethenyl]phenoxy]butane-1-sulfonate

sodium 4-[4-[2-(4-octoxyphenyl)-1,2-diphenylethenyl]phenoxy]butane-1-sulfonate (PubChem CID 172972787) has the molecular formula C38H43NaO5S and a molecular weight of 634.81 g/mol. Its IUPAC name is sodium 4-[4-[2-(4-octoxyphenyl)-1,2-diphenylethenyl]phenoxy]butane-1-sulfonate.

Molecular Properties

Compound Namesodium 4-[4-[2-(4-octoxyphenyl)-1,2-diphenylethenyl]phenoxy]butane-1-sulfonate
PubChem CID172972787
Molecular FormulaC38H43NaO5S
Molecular Weight634.81 g/mol
Exact Mass634.27
IUPAC Namesodium 4-[4-[2-(4-octoxyphenyl)-1,2-diphenylethenyl]phenoxy]butane-1-sulfonate
SMILESCCCCCCCCOc1ccc(C(=C(c2ccccc2)c2ccc(OCCCCS(=O)(=O)[O-])cc2)c2ccccc2)cc1.[Na+]
InChIInChI=1S/C38H44O5S.Na/c1-2-3-4-5-6-13-28-42-35-24-20-33(21-25-35)37(31-16-9-7-10-17-31)38(32-18-11-8-12-19-32)34-22-26-36(27-23-34)43-29-14-15-30-44(39,40)41;/h7-12,16-27H,2-6,13-15,28-30H2,1H3,(H,39,40,41);/q;+1/p-1
InChIKeySLSFEFIICUHJRV-UHFFFAOYSA-M
XLogP6.14
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.81
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium 4-[4-[2-(4-octoxyphenyl)-1,2-diphenylethenyl]phenoxy]butane-1-sulfonate with MolForge

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Related Compounds

1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609
1-bromo-4-[1-(4-octoxyphenyl)-2,2-diphenylethenyl]benzene
CID 134249125
3-(4-benzoylphenoxy)propane-1-sulfonate
CID 22616688
sodium;benzene;dodecane-1-sulfonate
CID 87709853
sodium 4-undecoxybenzenesulfonate
CID 139816425
4-(4-heptoxyphenoxy)butane-1-sulfonic acid
CID 58983762
disodium;nonoxybenzene;oxirane;sulfate
CID 174533942
sodium 4-(2-henicosoxycarbonylbenzoyl)oxybutane-1-sulfonate
CID 101304905
sodium 2-(4-octylphenoxy)ethanesulfonate
CID 22947527
azane;pentoxybenzene;sulfuric acid
CID 173020031
2-diazo-2-(4-hexoxyphenyl)sulfonyl-1-phenylethanone
CID 74053013
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227

Frequently Asked Questions

What is the IUPAC name of sodium 4-[4-[2-(4-octoxyphenyl)-1,2-diphenylethenyl]phenoxy]butane-1-sulfonate?
The IUPAC name of sodium 4-[4-[2-(4-octoxyphenyl)-1,2-diphenylethenyl]phenoxy]butane-1-sulfonate (CID 172972787) is sodium 4-[4-[2-(4-octoxyphenyl)-1,2-diphenylethenyl]phenoxy]butane-1-sulfonate.
What is the SMILES notation for sodium 4-[4-[2-(4-octoxyphenyl)-1,2-diphenylethenyl]phenoxy]butane-1-sulfonate?
The canonical SMILES for sodium 4-[4-[2-(4-octoxyphenyl)-1,2-diphenylethenyl]phenoxy]butane-1-sulfonate is CCCCCCCCOc1ccc(C(=C(c2ccccc2)c2ccc(OCCCCS(=O)(=O)[O-])cc2)c2ccccc2)cc1.[Na+].
What is the InChIKey of sodium 4-[4-[2-(4-octoxyphenyl)-1,2-diphenylethenyl]phenoxy]butane-1-sulfonate?
The InChIKey is SLSFEFIICUHJRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H44O5S.Na/c1-2-3-4-5-6-13-28-42-35-24-20-33(21-25-35)37(31-16-9-7-10-17-31)38(32-18-11-8-12-19-32)34-22-26-36(27-23-34)43-29-14-15-30-44(39,40)41;/h7-12,16-27H,2-6,13-15,28-30H2,1H3,(H,39,40,41);/q;+1/p-1.
What are the key properties of sodium 4-[4-[2-(4-octoxyphenyl)-1,2-diphenylethenyl]phenoxy]butane-1-sulfonate?
sodium 4-[4-[2-(4-octoxyphenyl)-1,2-diphenylethenyl]phenoxy]butane-1-sulfonate has a molecular weight of 634.81 g/mol, XLogP of 6.14, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[4-[2-(4-octoxyphenyl)-1,2-diphenylethenyl]phenoxy]butane-1-sulfonate is sourced from PubChem (CID 172972787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).