2-(3-anilino-6-phenyliminoxanthen-9-yl)benzenesulfonyl chloride

C31H21ClN2O3S — CID 122419756

IUPAC2-(3-anilino-6-phenyliminoxanthen-9-yl)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccccc1-c1c2cc/c(=N\c3ccccc3)cc-2oc2cc(Nc3ccccc3)ccc12
InChIInChI=1S/C31H21ClN2O3S/c32-38(35,36)30-14-8-7-13-27(30)31-25-17-15-23(33-21-9-3-1-4-10-21)19-28(25)37-29-20-24(16-18-26(29)31)34-22-11-5-2-6-12-22/h1-20,33H/b34-24+
InChIKeyGYNOJIZLJIPCPK-JGRMKTMXSA-N
MW537.04 g/mol
LogP8.11
Rot. Bonds5

About 2-(3-anilino-6-phenyliminoxanthen-9-yl)benzenesulfonyl chloride

2-(3-anilino-6-phenyliminoxanthen-9-yl)benzenesulfonyl chloride (PubChem CID 122419756) has the molecular formula C31H21ClN2O3S and a molecular weight of 537.04 g/mol. Its IUPAC name is 2-(3-anilino-6-phenyliminoxanthen-9-yl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-(3-anilino-6-phenyliminoxanthen-9-yl)benzenesulfonyl chloride
PubChem CID122419756
Molecular FormulaC31H21ClN2O3S
Molecular Weight537.04 g/mol
Exact Mass536.10
IUPAC Name2-(3-anilino-6-phenyliminoxanthen-9-yl)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccccc1-c1c2cc/c(=N\c3ccccc3)cc-2oc2cc(Nc3ccccc3)ccc12
InChIInChI=1S/C31H21ClN2O3S/c32-38(35,36)30-14-8-7-13-27(30)31-25-17-15-23(33-21-9-3-1-4-10-21)19-28(25)37-29-20-24(16-18-26(29)31)34-22-11-5-2-6-12-22/h1-20,33H/b34-24+
InChIKeyGYNOJIZLJIPCPK-JGRMKTMXSA-N
XLogP8.11
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.04
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-phenylimino-6-(3-sulfoanilino)xanthen-9-yl]benzenesulfonic acid
CID 149003458
4-[[6-(4-carboxyphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]benzoic acid
CID 147201930
2-[3-(4-sulfophenyl)imino-6-[4-(trioxidanylsulfanyl)anilino]xanthen-9-yl]benzenesulfonic acid
CID 21340328
2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 21301968
2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 130206640
2-[3-[2,4,6-trimethyl-3-(2-methylpropanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpropanoylamino)phenyl]iminoxanthen-9-yl]benzenesulfonate
CID 140877198
3-formamido-5-[[6-(3-formamido-2,4,6-trimethyl-5-sulfophenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonic acid
CID 130193469
2-[[3-[[6-(3-benzamido-2,4,6-trimethylphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylphenyl]carbamoyl]benzoic acid
CID 58194046
2-[3-[(4-methyl-9-oxoxanthen-1-yl)amino]-6-(4-methyl-9-oxoxanthen-1-yl)iminoxanthen-9-yl]benzenesulfonic acid
CID 118085164
4-[6-(4-carboxyanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumylbenzoate
CID 147201929
2-[3-(3-methoxysulfonyl-2,4,6-trimethylphenyl)imino-6-[2,4,6-trimethyl-3-(sulfomethyl)anilino]xanthen-9-yl]benzenesulfonic acid
CID 159580323
2-[3-methylimino-6-(2-methyl-4-sulfoanilino)xanthen-9-yl]benzoic acid
CID 10075181

Frequently Asked Questions

What is the IUPAC name of 2-(3-anilino-6-phenyliminoxanthen-9-yl)benzenesulfonyl chloride?
The IUPAC name of 2-(3-anilino-6-phenyliminoxanthen-9-yl)benzenesulfonyl chloride (CID 122419756) is 2-(3-anilino-6-phenyliminoxanthen-9-yl)benzenesulfonyl chloride.
What is the SMILES notation for 2-(3-anilino-6-phenyliminoxanthen-9-yl)benzenesulfonyl chloride?
The canonical SMILES for 2-(3-anilino-6-phenyliminoxanthen-9-yl)benzenesulfonyl chloride is O=S(=O)(Cl)c1ccccc1-c1c2cc/c(=N\c3ccccc3)cc-2oc2cc(Nc3ccccc3)ccc12.
What is the InChIKey of 2-(3-anilino-6-phenyliminoxanthen-9-yl)benzenesulfonyl chloride?
The InChIKey is GYNOJIZLJIPCPK-JGRMKTMXSA-N. The full InChI is InChI=1S/C31H21ClN2O3S/c32-38(35,36)30-14-8-7-13-27(30)31-25-17-15-23(33-21-9-3-1-4-10-21)19-28(25)37-29-20-24(16-18-26(29)31)34-22-11-5-2-6-12-22/h1-20,33H/b34-24+.
What are the key properties of 2-(3-anilino-6-phenyliminoxanthen-9-yl)benzenesulfonyl chloride?
2-(3-anilino-6-phenyliminoxanthen-9-yl)benzenesulfonyl chloride has a molecular weight of 537.04 g/mol, XLogP of 8.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-anilino-6-phenyliminoxanthen-9-yl)benzenesulfonyl chloride is sourced from PubChem (CID 122419756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).