2-[3-(2,6-diethylanilino)-6-methylidenexanthen-9-yl]benzenesulfonyl chloride

C30H26ClNO3S — CID 129164538

IUPAC2-[3-(2,6-diethylanilino)-6-methylidenexanthen-9-yl]benzenesulfonyl chloride
SMILESC=c1ccc2c(c1)Oc1cc(Nc3c(CC)cccc3CC)ccc1C=2c1ccccc1S(=O)(=O)Cl
InChIInChI=1S/C30H26ClNO3S/c1-4-20-9-8-10-21(5-2)30(20)32-22-14-16-24-27(18-22)35-26-17-19(3)13-15-23(26)29(24)25-11-6-7-12-28(25)36(31,33)34/h6-18,32H,3-5H2,1-2H3
InChIKeyDHOJJEMQOPFVBT-UHFFFAOYSA-N
MW516.06 g/mol
LogP6.25
Rot. Bonds6

About 2-[3-(2,6-diethylanilino)-6-methylidenexanthen-9-yl]benzenesulfonyl chloride

2-[3-(2,6-diethylanilino)-6-methylidenexanthen-9-yl]benzenesulfonyl chloride (PubChem CID 129164538) has the molecular formula C30H26ClNO3S and a molecular weight of 516.06 g/mol. Its IUPAC name is 2-[3-(2,6-diethylanilino)-6-methylidenexanthen-9-yl]benzenesulfonyl chloride.

Molecular Properties

Compound Name2-[3-(2,6-diethylanilino)-6-methylidenexanthen-9-yl]benzenesulfonyl chloride
PubChem CID129164538
Molecular FormulaC30H26ClNO3S
Molecular Weight516.06 g/mol
Exact Mass515.13
IUPAC Name2-[3-(2,6-diethylanilino)-6-methylidenexanthen-9-yl]benzenesulfonyl chloride
SMILESC=c1ccc2c(c1)Oc1cc(Nc3c(CC)cccc3CC)ccc1C=2c1ccccc1S(=O)(=O)Cl
InChIInChI=1S/C30H26ClNO3S/c1-4-20-9-8-10-21(5-2)30(20)32-22-14-16-24-27(18-22)35-26-17-19(3)13-15-23(26)29(24)25-11-6-7-12-28(25)36(31,33)34/h6-18,32H,3-5H2,1-2H3
InChIKeyDHOJJEMQOPFVBT-UHFFFAOYSA-N
XLogP6.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.06
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-diethylanilino)-6-methylidenexanthen-9-yl]benzenesulfonyl chloride?
The IUPAC name of 2-[3-(2,6-diethylanilino)-6-methylidenexanthen-9-yl]benzenesulfonyl chloride (CID 129164538) is 2-[3-(2,6-diethylanilino)-6-methylidenexanthen-9-yl]benzenesulfonyl chloride.
What is the SMILES notation for 2-[3-(2,6-diethylanilino)-6-methylidenexanthen-9-yl]benzenesulfonyl chloride?
The canonical SMILES for 2-[3-(2,6-diethylanilino)-6-methylidenexanthen-9-yl]benzenesulfonyl chloride is C=c1ccc2c(c1)Oc1cc(Nc3c(CC)cccc3CC)ccc1C=2c1ccccc1S(=O)(=O)Cl.
What is the InChIKey of 2-[3-(2,6-diethylanilino)-6-methylidenexanthen-9-yl]benzenesulfonyl chloride?
The InChIKey is DHOJJEMQOPFVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClNO3S/c1-4-20-9-8-10-21(5-2)30(20)32-22-14-16-24-27(18-22)35-26-17-19(3)13-15-23(26)29(24)25-11-6-7-12-28(25)36(31,33)34/h6-18,32H,3-5H2,1-2H3.
What are the key properties of 2-[3-(2,6-diethylanilino)-6-methylidenexanthen-9-yl]benzenesulfonyl chloride?
2-[3-(2,6-diethylanilino)-6-methylidenexanthen-9-yl]benzenesulfonyl chloride has a molecular weight of 516.06 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-diethylanilino)-6-methylidenexanthen-9-yl]benzenesulfonyl chloride is sourced from PubChem (CID 129164538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).