(2-phenylphenyl)methyl-(1,3,6,7-tetramethoxy-9-oxoxanthen-4-yl)sulfamic acid

C30H27NO9S — CID 174549152

IUPAC(2-phenylphenyl)methyl-(1,3,6,7-tetramethoxy-9-oxoxanthen-4-yl)sulfamic acid
SMILESCOc1cc2oc3c(N(Cc4ccccc4-c4ccccc4)S(=O)(=O)O)c(OC)cc(OC)c3c(=O)c2cc1OC
InChIInChI=1S/C30H27NO9S/c1-36-23-14-21-22(15-24(23)37-2)40-30-27(29(21)32)25(38-3)16-26(39-4)28(30)31(41(33,34)35)17-19-12-8-9-13-20(19)18-10-6-5-7-11-18/h5-16H,17H2,1-4H3,(H,33,34,35)
InChIKeyXIAFTNXDLKHTKM-UHFFFAOYSA-N
MW577.61 g/mol
LogP5.46
Rot. Bonds9

About (2-phenylphenyl)methyl-(1,3,6,7-tetramethoxy-9-oxoxanthen-4-yl)sulfamic acid

(2-phenylphenyl)methyl-(1,3,6,7-tetramethoxy-9-oxoxanthen-4-yl)sulfamic acid (PubChem CID 174549152) has the molecular formula C30H27NO9S and a molecular weight of 577.61 g/mol. Its IUPAC name is (2-phenylphenyl)methyl-(1,3,6,7-tetramethoxy-9-oxoxanthen-4-yl)sulfamic acid.

Molecular Properties

Compound Name(2-phenylphenyl)methyl-(1,3,6,7-tetramethoxy-9-oxoxanthen-4-yl)sulfamic acid
PubChem CID174549152
Molecular FormulaC30H27NO9S
Molecular Weight577.61 g/mol
Exact Mass577.14
IUPAC Name(2-phenylphenyl)methyl-(1,3,6,7-tetramethoxy-9-oxoxanthen-4-yl)sulfamic acid
SMILESCOc1cc2oc3c(N(Cc4ccccc4-c4ccccc4)S(=O)(=O)O)c(OC)cc(OC)c3c(=O)c2cc1OC
InChIInChI=1S/C30H27NO9S/c1-36-23-14-21-22(15-24(23)37-2)40-30-27(29(21)32)25(38-3)16-26(39-4)28(30)31(41(33,34)35)17-19-12-8-9-13-20(19)18-10-6-5-7-11-18/h5-16H,17H2,1-4H3,(H,33,34,35)
InChIKeyXIAFTNXDLKHTKM-UHFFFAOYSA-N
XLogP5.46
TPSA124.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.61
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-phenylphenyl)methyl-(1,3,6,7-tetramethoxy-9-oxoxanthen-4-yl)sulfamic acid?
The IUPAC name of (2-phenylphenyl)methyl-(1,3,6,7-tetramethoxy-9-oxoxanthen-4-yl)sulfamic acid (CID 174549152) is (2-phenylphenyl)methyl-(1,3,6,7-tetramethoxy-9-oxoxanthen-4-yl)sulfamic acid.
What is the SMILES notation for (2-phenylphenyl)methyl-(1,3,6,7-tetramethoxy-9-oxoxanthen-4-yl)sulfamic acid?
The canonical SMILES for (2-phenylphenyl)methyl-(1,3,6,7-tetramethoxy-9-oxoxanthen-4-yl)sulfamic acid is COc1cc2oc3c(N(Cc4ccccc4-c4ccccc4)S(=O)(=O)O)c(OC)cc(OC)c3c(=O)c2cc1OC.
What is the InChIKey of (2-phenylphenyl)methyl-(1,3,6,7-tetramethoxy-9-oxoxanthen-4-yl)sulfamic acid?
The InChIKey is XIAFTNXDLKHTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO9S/c1-36-23-14-21-22(15-24(23)37-2)40-30-27(29(21)32)25(38-3)16-26(39-4)28(30)31(41(33,34)35)17-19-12-8-9-13-20(19)18-10-6-5-7-11-18/h5-16H,17H2,1-4H3,(H,33,34,35).
What are the key properties of (2-phenylphenyl)methyl-(1,3,6,7-tetramethoxy-9-oxoxanthen-4-yl)sulfamic acid?
(2-phenylphenyl)methyl-(1,3,6,7-tetramethoxy-9-oxoxanthen-4-yl)sulfamic acid has a molecular weight of 577.61 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylphenyl)methyl-(1,3,6,7-tetramethoxy-9-oxoxanthen-4-yl)sulfamic acid is sourced from PubChem (CID 174549152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).