sodium 3,5-bis(tetradecoxycarbonyl)benzenesulfinate

C36H61NaO6S — CID 22095732

IUPACsodium 3,5-bis(tetradecoxycarbonyl)benzenesulfinate
SMILESCCCCCCCCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCCCCCCCC)cc(S(=O)[O-])c1.[Na+]
InChIInChI=1S/C36H62O6S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-41-35(37)32-29-33(31-34(30-32)43(39)40)36(38)42-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h29-31H,3-28H2,1-2H3,(H,39,40);/q;+1/p-1
InChIKeyXFTDZWCQVOEWCC-UHFFFAOYSA-M
MW644.94 g/mol
LogP7.64
Rot. Bonds29

About sodium 3,5-bis(tetradecoxycarbonyl)benzenesulfinate

sodium 3,5-bis(tetradecoxycarbonyl)benzenesulfinate (PubChem CID 22095732) has the molecular formula C36H61NaO6S and a molecular weight of 644.94 g/mol. Its IUPAC name is sodium 3,5-bis(tetradecoxycarbonyl)benzenesulfinate.

Molecular Properties

Compound Namesodium 3,5-bis(tetradecoxycarbonyl)benzenesulfinate
PubChem CID22095732
Molecular FormulaC36H61NaO6S
Molecular Weight644.94 g/mol
Exact Mass644.41
IUPAC Namesodium 3,5-bis(tetradecoxycarbonyl)benzenesulfinate
SMILESCCCCCCCCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCCCCCCCC)cc(S(=O)[O-])c1.[Na+]
InChIInChI=1S/C36H62O6S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-41-35(37)32-29-33(31-34(30-32)43(39)40)36(38)42-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h29-31H,3-28H2,1-2H3,(H,39,40);/q;+1/p-1
InChIKeyXFTDZWCQVOEWCC-UHFFFAOYSA-M
XLogP7.64
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.94
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, potassium salt (1:1)
CID 516991
1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt (1:1)
CID 45157439
1,3-Dimethyl 5-sulfoisophthalate
CID 67310
2,6-Bis(methoxycarbonyl)benzene-1-sulfonic acid
CID 18763498
Sodium 3,5-bis(methoxycarbonyl)benzenesulfonate
CID 23675796
Dioctylisophthalate
CID 226526
Didecyl isophthalate
CID 95089
1,3-Benzenedicarboxylic acid, 5-(chlorosulfonyl)-, 1,3-dimethyl ester
CID 3789197
3,5-Bis(tetradecyloxycarbonyl)benzenesulfinic acid
CID 15076628
Lithium bis(2-hydroxyethyl) 5-sulfoisophthalate
CID 23663391
1,3-Benzenedicarboxylic acid, diisodecyl ester
CID 3040481
Sodium bis(2-hydroxyethyl) 5-sulphonatoisophthalate
CID 23672334

Frequently Asked Questions

What is the IUPAC name of sodium 3,5-bis(tetradecoxycarbonyl)benzenesulfinate?
The IUPAC name of sodium 3,5-bis(tetradecoxycarbonyl)benzenesulfinate (CID 22095732) is sodium 3,5-bis(tetradecoxycarbonyl)benzenesulfinate.
What is the SMILES notation for sodium 3,5-bis(tetradecoxycarbonyl)benzenesulfinate?
The canonical SMILES for sodium 3,5-bis(tetradecoxycarbonyl)benzenesulfinate is CCCCCCCCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCCCCCCCC)cc(S(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 3,5-bis(tetradecoxycarbonyl)benzenesulfinate?
The InChIKey is XFTDZWCQVOEWCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H62O6S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-41-35(37)32-29-33(31-34(30-32)43(39)40)36(38)42-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h29-31H,3-28H2,1-2H3,(H,39,40);/q;+1/p-1.
What are the key properties of sodium 3,5-bis(tetradecoxycarbonyl)benzenesulfinate?
sodium 3,5-bis(tetradecoxycarbonyl)benzenesulfinate has a molecular weight of 644.94 g/mol, XLogP of 7.64, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,5-bis(tetradecoxycarbonyl)benzenesulfinate is sourced from PubChem (CID 22095732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).