sodium 4-[[(Z)-octadec-9-enyl]amino]benzenesulfonate

C24H40NNaO3S — CID 88697998

IUPACsodium 4-[[(Z)-octadec-9-enyl]amino]benzenesulfonate
SMILESCCCCCCCC/C=C\CCCCCCCCNc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C24H41NO3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-23-18-20-24(21-19-23)29(26,27)28;/h9-10,18-21,25H,2-8,11-17,22H2,1H3,(H,26,27,28);/q;+1/p-1/b10-9-;
InChIKeyHBCQZUBYAZPOIG-KVVVOXFISA-M
MW445.65 g/mol
LogP4.04
Rot. Bonds18

About sodium 4-[[(Z)-octadec-9-enyl]amino]benzenesulfonate

sodium 4-[[(Z)-octadec-9-enyl]amino]benzenesulfonate (PubChem CID 88697998) has the molecular formula C24H40NNaO3S and a molecular weight of 445.65 g/mol. Its IUPAC name is sodium 4-[[(Z)-octadec-9-enyl]amino]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[[(Z)-octadec-9-enyl]amino]benzenesulfonate
PubChem CID88697998
Molecular FormulaC24H40NNaO3S
Molecular Weight445.65 g/mol
Exact Mass445.26
IUPAC Namesodium 4-[[(Z)-octadec-9-enyl]amino]benzenesulfonate
SMILESCCCCCCCC/C=C\CCCCCCCCNc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C24H41NO3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-23-18-20-24(21-19-23)29(26,27)28;/h9-10,18-21,25H,2-8,11-17,22H2,1H3,(H,26,27,28);/q;+1/p-1/b10-9-;
InChIKeyHBCQZUBYAZPOIG-KVVVOXFISA-M
XLogP4.04
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.65
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(octadec-9-enylamino)phenoxy]methanesulfonic acid
CID 154161011
4-methylsulfonyl-N-nonylaniline
CID 43129285
4-ethylsulfonyl-N-pentylaniline
CID 43453358
4-(icosa-5,8,11,14-tetraenylamino)phenol
CID 66995755
4-[[(E)-tetradec-4-enyl]amino]benzoic acid
CID 23334187
sodium 3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonate
CID 101308205
sodium 3,4-bis[[(E)-heptadec-7-enoxy]carbonyl]benzenesulfonate
CID 101308737
sodium 3,4-bis[[(E)-tricos-9-enoxy]carbonyl]benzenesulfonate
CID 101309641
sodium 3,4-bis[[(E)-henicos-14-enoxy]carbonyl]benzenesulfonate
CID 101309319
4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid
CID 100963290
sodium;benzenesulfonate;dodecane
CID 23720024
4-[[4-(octadecylamino)phenyl]diazenyl]benzenesulfonamide
CID 71335414

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[(Z)-octadec-9-enyl]amino]benzenesulfonate?
The IUPAC name of sodium 4-[[(Z)-octadec-9-enyl]amino]benzenesulfonate (CID 88697998) is sodium 4-[[(Z)-octadec-9-enyl]amino]benzenesulfonate.
What is the SMILES notation for sodium 4-[[(Z)-octadec-9-enyl]amino]benzenesulfonate?
The canonical SMILES for sodium 4-[[(Z)-octadec-9-enyl]amino]benzenesulfonate is CCCCCCCC/C=C\CCCCCCCCNc1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-[[(Z)-octadec-9-enyl]amino]benzenesulfonate?
The InChIKey is HBCQZUBYAZPOIG-KVVVOXFISA-M. The full InChI is InChI=1S/C24H41NO3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-23-18-20-24(21-19-23)29(26,27)28;/h9-10,18-21,25H,2-8,11-17,22H2,1H3,(H,26,27,28);/q;+1/p-1/b10-9-;.
What are the key properties of sodium 4-[[(Z)-octadec-9-enyl]amino]benzenesulfonate?
sodium 4-[[(Z)-octadec-9-enyl]amino]benzenesulfonate has a molecular weight of 445.65 g/mol, XLogP of 4.04, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[(Z)-octadec-9-enyl]amino]benzenesulfonate is sourced from PubChem (CID 88697998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).