3,5-bis(pentoxycarbonyl)benzenesulfonic acid

C18H26O7S — CID 22263436

IUPAC3,5-bis(pentoxycarbonyl)benzenesulfonic acid
SMILESCCCCCOC(=O)c1cc(C(=O)OCCCCC)cc(S(=O)(=O)O)c1
InChIInChI=1S/C18H26O7S/c1-3-5-7-9-24-17(19)14-11-15(13-16(12-14)26(21,22)23)18(20)25-10-8-6-4-2/h11-13H,3-10H2,1-2H3,(H,21,22,23)
InChIKeyJJLAFQRWNIXJCX-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.63
Rot. Bonds11

About 3,5-bis(pentoxycarbonyl)benzenesulfonic acid

3,5-bis(pentoxycarbonyl)benzenesulfonic acid (PubChem CID 22263436) has the molecular formula C18H26O7S and a molecular weight of 386.47 g/mol. Its IUPAC name is 3,5-bis(pentoxycarbonyl)benzenesulfonic acid.

Molecular Properties

Compound Name3,5-bis(pentoxycarbonyl)benzenesulfonic acid
PubChem CID22263436
Molecular FormulaC18H26O7S
Molecular Weight386.47 g/mol
Exact Mass386.14
IUPAC Name3,5-bis(pentoxycarbonyl)benzenesulfonic acid
SMILESCCCCCOC(=O)c1cc(C(=O)OCCCCC)cc(S(=O)(=O)O)c1
InChIInChI=1S/C18H26O7S/c1-3-5-7-9-24-17(19)14-11-15(13-16(12-14)26(21,22)23)18(20)25-10-8-6-4-2/h11-13H,3-10H2,1-2H3,(H,21,22,23)
InChIKeyJJLAFQRWNIXJCX-UHFFFAOYSA-N
XLogP3.63
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Sulfoisophthalic acid
CID 80714
Monosodium 5-sulfoisophthalate
CID 23670844
Lithium dihydrogen 5-sulphonatoisophthalate
CID 23688987
1,3-Dibutyl 1,3-benzenedicarboxylate
CID 18405
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
Benzoic acid, 3-(chlorosulfonyl)-, methyl ester
CID 113339
1,3-Dimethyl 5-sulfoisophthalate
CID 67310
Ethyl 3-sulfamoylbenzoate
CID 108837
2,6-Bis(methoxycarbonyl)benzene-1-sulfonic acid
CID 18763498
Sodium 3,5-bis(methoxycarbonyl)benzenesulfonate
CID 23675796
Triethyl benzene-1,3,5-tricarboxylate
CID 226764

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(pentoxycarbonyl)benzenesulfonic acid?
The IUPAC name of 3,5-bis(pentoxycarbonyl)benzenesulfonic acid (CID 22263436) is 3,5-bis(pentoxycarbonyl)benzenesulfonic acid.
What is the SMILES notation for 3,5-bis(pentoxycarbonyl)benzenesulfonic acid?
The canonical SMILES for 3,5-bis(pentoxycarbonyl)benzenesulfonic acid is CCCCCOC(=O)c1cc(C(=O)OCCCCC)cc(S(=O)(=O)O)c1.
What is the InChIKey of 3,5-bis(pentoxycarbonyl)benzenesulfonic acid?
The InChIKey is JJLAFQRWNIXJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O7S/c1-3-5-7-9-24-17(19)14-11-15(13-16(12-14)26(21,22)23)18(20)25-10-8-6-4-2/h11-13H,3-10H2,1-2H3,(H,21,22,23).
What are the key properties of 3,5-bis(pentoxycarbonyl)benzenesulfonic acid?
3,5-bis(pentoxycarbonyl)benzenesulfonic acid has a molecular weight of 386.47 g/mol, XLogP of 3.63, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(pentoxycarbonyl)benzenesulfonic acid is sourced from PubChem (CID 22263436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).