3,5-bis(tetradecoxycarbonyl)benzenesulfinic acid

C36H62O6S — CID 15076628

IUPAC3,5-bis(tetradecoxycarbonyl)benzenesulfinic acid
SMILESCCCCCCCCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCCCCCCCC)cc(S(=O)O)c1
InChIInChI=1S/C36H62O6S/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)
InChIKeyVYKYDOPQYQKXDS-UHFFFAOYSA-N
MW622.95 g/mol
LogP10.98
Rot. Bonds29

About 3,5-bis(tetradecoxycarbonyl)benzenesulfinic acid

3,5-bis(tetradecoxycarbonyl)benzenesulfinic acid (PubChem CID 15076628) has the molecular formula C36H62O6S and a molecular weight of 622.95 g/mol. Its IUPAC name is 3,5-bis(tetradecoxycarbonyl)benzenesulfinic acid.

Molecular Properties

Compound Name3,5-bis(tetradecoxycarbonyl)benzenesulfinic acid
PubChem CID15076628
Molecular FormulaC36H62O6S
Molecular Weight622.95 g/mol
Exact Mass622.43
IUPAC Name3,5-bis(tetradecoxycarbonyl)benzenesulfinic acid
SMILESCCCCCCCCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCCCCCCCC)cc(S(=O)O)c1
InChIInChI=1S/C36H62O6S/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)
InChIKeyVYKYDOPQYQKXDS-UHFFFAOYSA-N
XLogP10.98
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.95
LogP ≤ 510.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
Lithium bis(2-hydroxyethyl) 5-sulfoisophthalate
CID 23663391
Sodium bis(2-hydroxyethyl) 5-sulphonatoisophthalate
CID 23672334
Einecs 236-445-4
CID 83388
Sodium 3,5-bis(tetradecyloxycarbonyl)benzenesulfinate
CID 22095732

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(tetradecoxycarbonyl)benzenesulfinic acid?
The IUPAC name of 3,5-bis(tetradecoxycarbonyl)benzenesulfinic acid (CID 15076628) is 3,5-bis(tetradecoxycarbonyl)benzenesulfinic acid.
What is the SMILES notation for 3,5-bis(tetradecoxycarbonyl)benzenesulfinic acid?
The canonical SMILES for 3,5-bis(tetradecoxycarbonyl)benzenesulfinic acid is CCCCCCCCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCCCCCCCC)cc(S(=O)O)c1.
What is the InChIKey of 3,5-bis(tetradecoxycarbonyl)benzenesulfinic acid?
The InChIKey is VYKYDOPQYQKXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62O6S/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).
What are the key properties of 3,5-bis(tetradecoxycarbonyl)benzenesulfinic acid?
3,5-bis(tetradecoxycarbonyl)benzenesulfinic acid has a molecular weight of 622.95 g/mol, XLogP of 10.98, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(tetradecoxycarbonyl)benzenesulfinic acid is sourced from PubChem (CID 15076628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).