3-(3,3-dimethylbutan-2-yloxycarbonyl)-5-sulfobenzoic acid

C14H18O7S — CID 22263444

IUPAC3-(3,3-dimethylbutan-2-yloxycarbonyl)-5-sulfobenzoic acid
SMILESCC(OC(=O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1)C(C)(C)C
InChIInChI=1S/C14H18O7S/c1-8(14(2,3)4)21-13(17)10-5-9(12(15)16)6-11(7-10)22(18,19)20/h5-8H,1-4H3,(H,15,16)(H,18,19,20)
InChIKeyKESFABZPPSYPPX-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.22
Rot. Bonds4

About 3-(3,3-dimethylbutan-2-yloxycarbonyl)-5-sulfobenzoic acid

3-(3,3-dimethylbutan-2-yloxycarbonyl)-5-sulfobenzoic acid (PubChem CID 22263444) has the molecular formula C14H18O7S and a molecular weight of 330.36 g/mol. Its IUPAC name is 3-(3,3-dimethylbutan-2-yloxycarbonyl)-5-sulfobenzoic acid.

Molecular Properties

Compound Name3-(3,3-dimethylbutan-2-yloxycarbonyl)-5-sulfobenzoic acid
PubChem CID22263444
Molecular FormulaC14H18O7S
Molecular Weight330.36 g/mol
Exact Mass330.08
IUPAC Name3-(3,3-dimethylbutan-2-yloxycarbonyl)-5-sulfobenzoic acid
SMILESCC(OC(=O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1)C(C)(C)C
InChIInChI=1S/C14H18O7S/c1-8(14(2,3)4)21-13(17)10-5-9(12(15)16)6-11(7-10)22(18,19)20/h5-8H,1-4H3,(H,15,16)(H,18,19,20)
InChIKeyKESFABZPPSYPPX-UHFFFAOYSA-N
XLogP2.22
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

barium(2+);3,5-bis(2,4-dimethylpentan-3-yloxycarbonyl)benzenesulfonic acid;hydride
CID 173227469
3,5-disulfobenzoic acid;trihydrochloride
CID 173375606
3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
CID 22263417
sodium;3,5-disulfobenzoic acid;hydride
CID 175227594
tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 173010443
3,5-bis[(tetramethyl-λ5-phosphanyl)oxycarbonyl]benzenesulfonic acid
CID 141238931
calcium;3,5-bis(octan-3-yloxycarbonyl)benzenesulfonic acid;hydride
CID 173206489
5-sulfobenzene-1,3-dicarboxylic acid;tributyl(ethyl)phosphanium
CID 87434086
propane-1,3-diol;5-sulfobenzene-1,3-dicarboxylic acid
CID 174990152
potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid
CID 23355943
3,5-bis(prop-1-ynoxycarbonyl)benzenesulfonic acid
CID 59993868
2-[3-(carboxymethoxycarbonyl)-5-sulfobenzoyl]oxyacetic acid
CID 54530923

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutan-2-yloxycarbonyl)-5-sulfobenzoic acid?
The IUPAC name of 3-(3,3-dimethylbutan-2-yloxycarbonyl)-5-sulfobenzoic acid (CID 22263444) is 3-(3,3-dimethylbutan-2-yloxycarbonyl)-5-sulfobenzoic acid.
What is the SMILES notation for 3-(3,3-dimethylbutan-2-yloxycarbonyl)-5-sulfobenzoic acid?
The canonical SMILES for 3-(3,3-dimethylbutan-2-yloxycarbonyl)-5-sulfobenzoic acid is CC(OC(=O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1)C(C)(C)C.
What is the InChIKey of 3-(3,3-dimethylbutan-2-yloxycarbonyl)-5-sulfobenzoic acid?
The InChIKey is KESFABZPPSYPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7S/c1-8(14(2,3)4)21-13(17)10-5-9(12(15)16)6-11(7-10)22(18,19)20/h5-8H,1-4H3,(H,15,16)(H,18,19,20).
What are the key properties of 3-(3,3-dimethylbutan-2-yloxycarbonyl)-5-sulfobenzoic acid?
3-(3,3-dimethylbutan-2-yloxycarbonyl)-5-sulfobenzoic acid has a molecular weight of 330.36 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutan-2-yloxycarbonyl)-5-sulfobenzoic acid is sourced from PubChem (CID 22263444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).