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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Related Compounds

sodium;4-[(3E)-3-butan-2-ylidene-6-(diethylamino)xanthen-9-yl]-3-sulfobenzenesulfonate;diiodovanadium
CID 158791063
2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-sulfinobenzenesulfonic acid
CID 130357980
5-(diethylamino)-2-[4-(diethylamino)-2-sulfophenyl]benzenesulfonic acid
CID 146305575
2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzenesulfonic acid
CID 118263539
4-(3-methyl-6-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid
CID 20750820
2-[[4-[2-[[4-[3-(diethylamino)-6-methylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethylamino]-6-[2-[[4-(3-methylidene-6-pentan-3-ylxanthen-9-yl)-3-sulfophenyl]sulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 90253621
N,N-diethyl-6-methylidene-9-(4-methylphenyl)xanthen-3-amine
CID 146319603
4-[3-(dimethylamino)-6-[ethyl(methyl)amino]-3-methylxanthen-9-yl]benzene-1,3-disulfonic acid
CID 121388972
5-[3,6-bis(diethylamino)xanthen-9-ylidene]benzotriazole-4-carboxylic acid
CID 122174015
4-(6-bromo-2,4-dibutyl-3-methylidenexanthen-9-yl)benzene-1,3-disulfonic acid
CID 121360594
N,N-diethyl-6-methylidene-9-pyridin-3-ylxanthen-3-amine
CID 146319584
6-[3,6-bis(diethylamino)xanthen-9-ylidene]-4-(dimethylamino)cyclohexa-2,4-dien-1-one
CID 11669733

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).