3-[4-methyl-6-(3-sulfophenyl)thiopyrylium-2-yl]benzenesulfonic acid chloride

C18H15ClO6S3 — CID 157436866

IUPAC3-[4-methyl-6-(3-sulfophenyl)thiopyrylium-2-yl]benzenesulfonic acid chloride
SMILESCc1cc(-c2cccc(S(=O)(=O)O)c2)[s+]c(-c2cccc(S(=O)(=O)O)c2)c1.[Cl-]
InChIInChI=1S/C18H14O6S3.ClH/c1-12-8-17(13-4-2-6-15(10-13)26(19,20)21)25-18(9-12)14-5-3-7-16(11-14)27(22,23)24;/h2-11H,1H3,(H-,19,20,21,22,23,24);1H
InChIKeyBRFCPRSUMSYRND-UHFFFAOYSA-N
MW458.97 g/mol
LogP1.17
Rot. Bonds4

About 3-[4-methyl-6-(3-sulfophenyl)thiopyrylium-2-yl]benzenesulfonic acid chloride

3-[4-methyl-6-(3-sulfophenyl)thiopyrylium-2-yl]benzenesulfonic acid chloride (PubChem CID 157436866) has the molecular formula C18H15ClO6S3 and a molecular weight of 458.97 g/mol. Its IUPAC name is 3-[4-methyl-6-(3-sulfophenyl)thiopyrylium-2-yl]benzenesulfonic acid chloride.

Molecular Properties

Compound Name3-[4-methyl-6-(3-sulfophenyl)thiopyrylium-2-yl]benzenesulfonic acid chloride
PubChem CID157436866
Molecular FormulaC18H15ClO6S3
Molecular Weight458.97 g/mol
Exact Mass457.97
IUPAC Name3-[4-methyl-6-(3-sulfophenyl)thiopyrylium-2-yl]benzenesulfonic acid chloride
SMILESCc1cc(-c2cccc(S(=O)(=O)O)c2)[s+]c(-c2cccc(S(=O)(=O)O)c2)c1.[Cl-]
InChIInChI=1S/C18H14O6S3.ClH/c1-12-8-17(13-4-2-6-15(10-13)26(19,20)21)25-18(9-12)14-5-3-7-16(11-14)27(22,23)24;/h2-11H,1H3,(H-,19,20,21,22,23,24);1H
InChIKeyBRFCPRSUMSYRND-UHFFFAOYSA-N
XLogP1.17
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dimethoxyphenyl)benzenesulfonic acid
CID 87742445
azulene;4-methylbenzenesulfonic acid
CID 172756596
diazomethane;bis(3-methylbenzenesulfonic acid)
CID 160752493
3-(5-ethylfuran-2-yl)benzenesulfonic acid
CID 59935161
2-amino-5-(3-sulfophenyl)benzenesulfonic acid
CID 152510687
3-(3,5-dimethylphenyl)benzenesulfonamide
CID 140585676
3,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174647356
3-(6-methyl-7H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)benzenesulfonic acid
CID 22944500
3-[3-[5,6-bis(3-sulfophenyl)-1,2,4-triazin-3-yl]-6-(3-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonic acid
CID 122392165
benzene;4-methylbenzenesulfonic acid
CID 22637252
CID 87378552
CID 87378552
3-aminobenzenesulfonic acid;azane
CID 173113808

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-6-(3-sulfophenyl)thiopyrylium-2-yl]benzenesulfonic acid chloride?
The IUPAC name of 3-[4-methyl-6-(3-sulfophenyl)thiopyrylium-2-yl]benzenesulfonic acid chloride (CID 157436866) is 3-[4-methyl-6-(3-sulfophenyl)thiopyrylium-2-yl]benzenesulfonic acid chloride.
What is the SMILES notation for 3-[4-methyl-6-(3-sulfophenyl)thiopyrylium-2-yl]benzenesulfonic acid chloride?
The canonical SMILES for 3-[4-methyl-6-(3-sulfophenyl)thiopyrylium-2-yl]benzenesulfonic acid chloride is Cc1cc(-c2cccc(S(=O)(=O)O)c2)[s+]c(-c2cccc(S(=O)(=O)O)c2)c1.[Cl-].
What is the InChIKey of 3-[4-methyl-6-(3-sulfophenyl)thiopyrylium-2-yl]benzenesulfonic acid chloride?
The InChIKey is BRFCPRSUMSYRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O6S3.ClH/c1-12-8-17(13-4-2-6-15(10-13)26(19,20)21)25-18(9-12)14-5-3-7-16(11-14)27(22,23)24;/h2-11H,1H3,(H-,19,20,21,22,23,24);1H.
What are the key properties of 3-[4-methyl-6-(3-sulfophenyl)thiopyrylium-2-yl]benzenesulfonic acid chloride?
3-[4-methyl-6-(3-sulfophenyl)thiopyrylium-2-yl]benzenesulfonic acid chloride has a molecular weight of 458.97 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-6-(3-sulfophenyl)thiopyrylium-2-yl]benzenesulfonic acid chloride is sourced from PubChem (CID 157436866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).