5-chlorosulfonyl-2-[3-(diethylamino)-6-pentan-3-ylidenexanthen-9-yl]benzenesulfonic acid

C28H30ClNO6S2 — CID 59561742

IUPAC5-chlorosulfonyl-2-[3-(diethylamino)-6-pentan-3-ylidenexanthen-9-yl]benzenesulfonic acid
SMILESCCC(CC)=c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C=2c1ccc(S(=O)(=O)Cl)cc1S(=O)(=O)O
InChIInChI=1S/C28H30ClNO6S2/c1-5-18(6-2)19-9-12-22-25(15-19)36-26-16-20(30(7-3)8-4)10-13-23(26)28(22)24-14-11-21(37(29,31)32)17-27(24)38(33,34)35/h9-17H,5-8H2,1-4H3,(H,33,34,35)
InChIKeyYLYPFQDJMKFEAE-UHFFFAOYSA-N
MW576.14 g/mol
LogP5.03
Rot. Bonds8

About 5-chlorosulfonyl-2-[3-(diethylamino)-6-pentan-3-ylidenexanthen-9-yl]benzenesulfonic acid

5-chlorosulfonyl-2-[3-(diethylamino)-6-pentan-3-ylidenexanthen-9-yl]benzenesulfonic acid (PubChem CID 59561742) has the molecular formula C28H30ClNO6S2 and a molecular weight of 576.14 g/mol. Its IUPAC name is 5-chlorosulfonyl-2-[3-(diethylamino)-6-pentan-3-ylidenexanthen-9-yl]benzenesulfonic acid.

Molecular Properties

Compound Name5-chlorosulfonyl-2-[3-(diethylamino)-6-pentan-3-ylidenexanthen-9-yl]benzenesulfonic acid
PubChem CID59561742
Molecular FormulaC28H30ClNO6S2
Molecular Weight576.14 g/mol
Exact Mass575.12
IUPAC Name5-chlorosulfonyl-2-[3-(diethylamino)-6-pentan-3-ylidenexanthen-9-yl]benzenesulfonic acid
SMILESCCC(CC)=c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C=2c1ccc(S(=O)(=O)Cl)cc1S(=O)(=O)O
InChIInChI=1S/C28H30ClNO6S2/c1-5-18(6-2)19-9-12-22-25(15-19)36-26-16-20(30(7-3)8-4)10-13-23(26)28(22)24-14-11-21(37(29,31)32)17-27(24)38(33,34)35/h9-17H,5-8H2,1-4H3,(H,33,34,35)
InChIKeyYLYPFQDJMKFEAE-UHFFFAOYSA-N
XLogP5.03
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.14
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chlorosulfonyl-2-[3-(diethylamino)-6-pentan-3-ylidenexanthen-9-yl]benzenesulfonic acid?
The IUPAC name of 5-chlorosulfonyl-2-[3-(diethylamino)-6-pentan-3-ylidenexanthen-9-yl]benzenesulfonic acid (CID 59561742) is 5-chlorosulfonyl-2-[3-(diethylamino)-6-pentan-3-ylidenexanthen-9-yl]benzenesulfonic acid.
What is the SMILES notation for 5-chlorosulfonyl-2-[3-(diethylamino)-6-pentan-3-ylidenexanthen-9-yl]benzenesulfonic acid?
The canonical SMILES for 5-chlorosulfonyl-2-[3-(diethylamino)-6-pentan-3-ylidenexanthen-9-yl]benzenesulfonic acid is CCC(CC)=c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C=2c1ccc(S(=O)(=O)Cl)cc1S(=O)(=O)O.
What is the InChIKey of 5-chlorosulfonyl-2-[3-(diethylamino)-6-pentan-3-ylidenexanthen-9-yl]benzenesulfonic acid?
The InChIKey is YLYPFQDJMKFEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClNO6S2/c1-5-18(6-2)19-9-12-22-25(15-19)36-26-16-20(30(7-3)8-4)10-13-23(26)28(22)24-14-11-21(37(29,31)32)17-27(24)38(33,34)35/h9-17H,5-8H2,1-4H3,(H,33,34,35).
What are the key properties of 5-chlorosulfonyl-2-[3-(diethylamino)-6-pentan-3-ylidenexanthen-9-yl]benzenesulfonic acid?
5-chlorosulfonyl-2-[3-(diethylamino)-6-pentan-3-ylidenexanthen-9-yl]benzenesulfonic acid has a molecular weight of 576.14 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorosulfonyl-2-[3-(diethylamino)-6-pentan-3-ylidenexanthen-9-yl]benzenesulfonic acid is sourced from PubChem (CID 59561742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).