3,5-bis(prop-1-ynoxycarbonyl)benzenesulfonic acid

C14H10O7S — CID 59993868

IUPAC3,5-bis(prop-1-ynoxycarbonyl)benzenesulfonic acid
SMILESCC#COC(=O)c1cc(C(=O)OC#CC)cc(S(=O)(=O)O)c1
InChIInChI=1S/C14H10O7S/c1-3-5-20-13(15)10-7-11(14(16)21-6-4-2)9-12(8-10)22(17,18)19/h7-9H,1-2H3,(H,17,18,19)
InChIKeyDFBMUFTWOYSBDZ-UHFFFAOYSA-N
MW322.29 g/mol
LogP1.21
Rot. Bonds3

About 3,5-bis(prop-1-ynoxycarbonyl)benzenesulfonic acid

3,5-bis(prop-1-ynoxycarbonyl)benzenesulfonic acid (PubChem CID 59993868) has the molecular formula C14H10O7S and a molecular weight of 322.29 g/mol. Its IUPAC name is 3,5-bis(prop-1-ynoxycarbonyl)benzenesulfonic acid.

Molecular Properties

Compound Name3,5-bis(prop-1-ynoxycarbonyl)benzenesulfonic acid
PubChem CID59993868
Molecular FormulaC14H10O7S
Molecular Weight322.29 g/mol
Exact Mass322.01
IUPAC Name3,5-bis(prop-1-ynoxycarbonyl)benzenesulfonic acid
SMILESCC#COC(=O)c1cc(C(=O)OC#CC)cc(S(=O)(=O)O)c1
InChIInChI=1S/C14H10O7S/c1-3-5-20-13(15)10-7-11(14(16)21-6-4-2)9-12(8-10)22(17,18)19/h7-9H,1-2H3,(H,17,18,19)
InChIKeyDFBMUFTWOYSBDZ-UHFFFAOYSA-N
XLogP1.21
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,5-bis[(tetramethyl-λ5-phosphanyl)oxycarbonyl]benzenesulfonic acid
CID 141238931
tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 173010443
potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid
CID 23355943
3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
CID 22263417
barium(2+);3,5-bis(2,4-dimethylpentan-3-yloxycarbonyl)benzenesulfonic acid;hydride
CID 173227469
lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 174500034
2-[3-(carboxymethoxycarbonyl)-5-sulfobenzoyl]oxyacetic acid
CID 54530923
CID 57489105
CID 57489105
3-(3,3-dimethylbutan-2-yloxycarbonyl)-5-sulfobenzoic acid
CID 22263444
3,5-bis(2-adamantyloxycarbonyl)benzenesulfonic acid
CID 89394854
3,5-disulfobenzoic acid;trihydrochloride
CID 173375606
3,5-bis[(3-fluoro-3-hydroxypropoxy)carbonyl]benzenesulfonic acid
CID 121444704

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(prop-1-ynoxycarbonyl)benzenesulfonic acid?
The IUPAC name of 3,5-bis(prop-1-ynoxycarbonyl)benzenesulfonic acid (CID 59993868) is 3,5-bis(prop-1-ynoxycarbonyl)benzenesulfonic acid.
What is the SMILES notation for 3,5-bis(prop-1-ynoxycarbonyl)benzenesulfonic acid?
The canonical SMILES for 3,5-bis(prop-1-ynoxycarbonyl)benzenesulfonic acid is CC#COC(=O)c1cc(C(=O)OC#CC)cc(S(=O)(=O)O)c1.
What is the InChIKey of 3,5-bis(prop-1-ynoxycarbonyl)benzenesulfonic acid?
The InChIKey is DFBMUFTWOYSBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O7S/c1-3-5-20-13(15)10-7-11(14(16)21-6-4-2)9-12(8-10)22(17,18)19/h7-9H,1-2H3,(H,17,18,19).
What are the key properties of 3,5-bis(prop-1-ynoxycarbonyl)benzenesulfonic acid?
3,5-bis(prop-1-ynoxycarbonyl)benzenesulfonic acid has a molecular weight of 322.29 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(prop-1-ynoxycarbonyl)benzenesulfonic acid is sourced from PubChem (CID 59993868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).