3,5-dimethyl-2-sulfoterephthalic acid;2-sulfoterephthalic acid

C18H16O14S2 — CID 158513930

IUPAC3,5-dimethyl-2-sulfoterephthalic acid;2-sulfoterephthalic acid
SMILESCc1cc(C(=O)O)c(S(=O)(=O)O)c(C)c1C(=O)O.O=C(O)c1ccc(C(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C10H10O7S.C8H6O7S/c1-4-3-6(9(11)12)8(18(15,16)17)5(2)7(4)10(13)14;9-7(10)4-1-2-5(8(11)12)6(3-4)16(13,14)15/h3H,1-2H3,(H,11,12)(H,13,14)(H,15,16,17);1-3H,(H,9,10)(H,11,12)(H,13,14,15)
InChIKeyHLJZDLQXXIFBAL-UHFFFAOYSA-N
MW520.45 g/mol
LogP1.28
Rot. Bonds6

About 3,5-dimethyl-2-sulfoterephthalic acid;2-sulfoterephthalic acid

3,5-dimethyl-2-sulfoterephthalic acid;2-sulfoterephthalic acid (PubChem CID 158513930) has the molecular formula C18H16O14S2 and a molecular weight of 520.45 g/mol. Its IUPAC name is 3,5-dimethyl-2-sulfoterephthalic acid;2-sulfoterephthalic acid.

Molecular Properties

Compound Name3,5-dimethyl-2-sulfoterephthalic acid;2-sulfoterephthalic acid
PubChem CID158513930
Molecular FormulaC18H16O14S2
Molecular Weight520.45 g/mol
Exact Mass520.00
IUPAC Name3,5-dimethyl-2-sulfoterephthalic acid;2-sulfoterephthalic acid
SMILESCc1cc(C(=O)O)c(S(=O)(=O)O)c(C)c1C(=O)O.O=C(O)c1ccc(C(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C10H10O7S.C8H6O7S/c1-4-3-6(9(11)12)8(18(15,16)17)5(2)7(4)10(13)14;9-7(10)4-1-2-5(8(11)12)6(3-4)16(13,14)15/h3H,1-2H3,(H,11,12)(H,13,14)(H,15,16,17);1-3H,(H,9,10)(H,11,12)(H,13,14,15)
InChIKeyHLJZDLQXXIFBAL-UHFFFAOYSA-N
XLogP1.28
TPSA257.94 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.45
LogP ≤ 51.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;2-sulfoterephthalic acid
CID 173004511
lithium;4,5-disulfobenzene-1,3-dicarboxylic acid;hydride
CID 174776590
sodium;4-ethoxycarbonyl-2-sulfobenzoic acid;hydride
CID 174753124
methanamine;4-sulfobenzene-1,3-dicarboxylic acid
CID 173392445
4,6-dimethyl-5-sulfobenzene-1,3-dicarboxylic acid;phosphane
CID 172801649
potassium;4-(2,3-dimethylbutan-2-yloxycarbonyl)-3-sulfobenzoic acid;hydride
CID 173139453
2,3-dimethyl-6-sulfobenzoic acid
CID 53400818
4-sulfobenzene-1,2,3-tricarboxylic acid
CID 19039262
potassium;hydride;4-iodo-2-sulfobenzoic acid
CID 173191669
methyl 4-methylbenzoate;4-methyl-3-sulfobenzoic acid
CID 91259632
3-(2-carboxy-5-sulfophenyl)-4-sulfobenzoic acid
CID 143084208
benzoic acid;2-sulfobenzoic acid
CID 88764691

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-sulfoterephthalic acid;2-sulfoterephthalic acid?
The IUPAC name of 3,5-dimethyl-2-sulfoterephthalic acid;2-sulfoterephthalic acid (CID 158513930) is 3,5-dimethyl-2-sulfoterephthalic acid;2-sulfoterephthalic acid.
What is the SMILES notation for 3,5-dimethyl-2-sulfoterephthalic acid;2-sulfoterephthalic acid?
The canonical SMILES for 3,5-dimethyl-2-sulfoterephthalic acid;2-sulfoterephthalic acid is Cc1cc(C(=O)O)c(S(=O)(=O)O)c(C)c1C(=O)O.O=C(O)c1ccc(C(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 3,5-dimethyl-2-sulfoterephthalic acid;2-sulfoterephthalic acid?
The InChIKey is HLJZDLQXXIFBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O7S.C8H6O7S/c1-4-3-6(9(11)12)8(18(15,16)17)5(2)7(4)10(13)14;9-7(10)4-1-2-5(8(11)12)6(3-4)16(13,14)15/h3H,1-2H3,(H,11,12)(H,13,14)(H,15,16,17);1-3H,(H,9,10)(H,11,12)(H,13,14,15).
What are the key properties of 3,5-dimethyl-2-sulfoterephthalic acid;2-sulfoterephthalic acid?
3,5-dimethyl-2-sulfoterephthalic acid;2-sulfoterephthalic acid has a molecular weight of 520.45 g/mol, XLogP of 1.28, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-sulfoterephthalic acid;2-sulfoterephthalic acid is sourced from PubChem (CID 158513930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).