sodium (E)-tritriacont-2-ene-1-sulfonate

C33H65NaO3S — CID 102060459

IUPACsodium (E)-tritriacont-2-ene-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C33H66O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-37(34,35)36;/h31-32H,2-30,33H2,1H3,(H,34,35,36);/q;+1/p-1/b32-31+;
InChIKeyZOCUIEYWINVASN-MRRLHAJBSA-M
MW564.94 g/mol
LogP8.42
Rot. Bonds31

About sodium (E)-tritriacont-2-ene-1-sulfonate

sodium (E)-tritriacont-2-ene-1-sulfonate (PubChem CID 102060459) has the molecular formula C33H65NaO3S and a molecular weight of 564.94 g/mol. Its IUPAC name is sodium (E)-tritriacont-2-ene-1-sulfonate.

Molecular Properties

Compound Namesodium (E)-tritriacont-2-ene-1-sulfonate
PubChem CID102060459
Molecular FormulaC33H65NaO3S
Molecular Weight564.94 g/mol
Exact Mass564.46
IUPAC Namesodium (E)-tritriacont-2-ene-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C33H66O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-37(34,35)36;/h31-32H,2-30,33H2,1H3,(H,34,35,36);/q;+1/p-1/b32-31+;
InChIKeyZOCUIEYWINVASN-MRRLHAJBSA-M
XLogP8.42
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.94
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

sodium oct-2-ene-1-sulfonate
CID 140570664
azanium (Z)-nonadec-10-ene-1-sulfonate
CID 162350746
(Z)-tridec-2-ene-1-sulfonic acid
CID 139805956
nonadec-2-ene-1-sulfonic acid
CID 54546820
(E)-octacos-2-ene-1-sulfonic acid
CID 90188027
sodium (Z)-octadec-1-ene-1-sulfonate
CID 23695355
sodium (Z)-octadec-9-ene-2-sulfonate
CID 175536487
sodium [(Z)-dec-3-enyl] sulfate
CID 102352098
sodium 3-oxoicos-11-ene-1-sulfonate
CID 173441530
disodium;hydride;(Z)-octadec-9-ene
CID 173005527
nonacos-6-ene
CID 25200821
(Z)-docos-9-ene
CID 11690102

Frequently Asked Questions

What is the IUPAC name of sodium (E)-tritriacont-2-ene-1-sulfonate?
The IUPAC name of sodium (E)-tritriacont-2-ene-1-sulfonate (CID 102060459) is sodium (E)-tritriacont-2-ene-1-sulfonate.
What is the SMILES notation for sodium (E)-tritriacont-2-ene-1-sulfonate?
The canonical SMILES for sodium (E)-tritriacont-2-ene-1-sulfonate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (E)-tritriacont-2-ene-1-sulfonate?
The InChIKey is ZOCUIEYWINVASN-MRRLHAJBSA-M. The full InChI is InChI=1S/C33H66O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-37(34,35)36;/h31-32H,2-30,33H2,1H3,(H,34,35,36);/q;+1/p-1/b32-31+;.
What are the key properties of sodium (E)-tritriacont-2-ene-1-sulfonate?
sodium (E)-tritriacont-2-ene-1-sulfonate has a molecular weight of 564.94 g/mol, XLogP of 8.42, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-tritriacont-2-ene-1-sulfonate is sourced from PubChem (CID 102060459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).