4-[chloro-bis(4-sulfonatophenyl)methyl]benzenesulfonate

C19H12ClO9S3-3 — CID 140801853

IUPAC4-[chloro-bis(4-sulfonatophenyl)methyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(C(Cl)(c2ccc(S(=O)(=O)[O-])cc2)c2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C19H15ClO9S3/c20-19(13-1-7-16(8-2-13)30(21,22)23,14-3-9-17(10-4-14)31(24,25)26)15-5-11-18(12-6-15)32(27,28)29/h1-12H,(H,21,22,23)(H,24,25,26)(H,27,28,29)/p-3
InChIKeyOAOAXSOHNMQBQB-UHFFFAOYSA-K
MW515.95 g/mol
LogP1.93
Rot. Bonds6

About 4-[chloro-bis(4-sulfonatophenyl)methyl]benzenesulfonate

4-[chloro-bis(4-sulfonatophenyl)methyl]benzenesulfonate (PubChem CID 140801853) has the molecular formula C19H12ClO9S3-3 and a molecular weight of 515.95 g/mol. Its IUPAC name is 4-[chloro-bis(4-sulfonatophenyl)methyl]benzenesulfonate.

Molecular Properties

Compound Name4-[chloro-bis(4-sulfonatophenyl)methyl]benzenesulfonate
PubChem CID140801853
Molecular FormulaC19H12ClO9S3-3
Molecular Weight515.95 g/mol
Exact Mass514.93
IUPAC Name4-[chloro-bis(4-sulfonatophenyl)methyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(C(Cl)(c2ccc(S(=O)(=O)[O-])cc2)c2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C19H15ClO9S3/c20-19(13-1-7-16(8-2-13)30(21,22)23,14-3-9-17(10-4-14)31(24,25)26)15-5-11-18(12-6-15)32(27,28)29/h1-12H,(H,21,22,23)(H,24,25,26)(H,27,28,29)/p-3
InChIKeyOAOAXSOHNMQBQB-UHFFFAOYSA-K
XLogP1.93
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.95
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[chloro-bis(4-sulfonatophenyl)methyl]benzenesulfonate?
The IUPAC name of 4-[chloro-bis(4-sulfonatophenyl)methyl]benzenesulfonate (CID 140801853) is 4-[chloro-bis(4-sulfonatophenyl)methyl]benzenesulfonate.
What is the SMILES notation for 4-[chloro-bis(4-sulfonatophenyl)methyl]benzenesulfonate?
The canonical SMILES for 4-[chloro-bis(4-sulfonatophenyl)methyl]benzenesulfonate is O=S(=O)([O-])c1ccc(C(Cl)(c2ccc(S(=O)(=O)[O-])cc2)c2ccc(S(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[chloro-bis(4-sulfonatophenyl)methyl]benzenesulfonate?
The InChIKey is OAOAXSOHNMQBQB-UHFFFAOYSA-K. The full InChI is InChI=1S/C19H15ClO9S3/c20-19(13-1-7-16(8-2-13)30(21,22)23,14-3-9-17(10-4-14)31(24,25)26)15-5-11-18(12-6-15)32(27,28)29/h1-12H,(H,21,22,23)(H,24,25,26)(H,27,28,29)/p-3.
What are the key properties of 4-[chloro-bis(4-sulfonatophenyl)methyl]benzenesulfonate?
4-[chloro-bis(4-sulfonatophenyl)methyl]benzenesulfonate has a molecular weight of 515.95 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro-bis(4-sulfonatophenyl)methyl]benzenesulfonate is sourced from PubChem (CID 140801853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).