CID 156673633

C8H7NO6PSTl- — CID 156673633

IUPAC—
SMILESCOc1cc(C(=O)O)c([N+](=O)[O-])cc1O[SH-]#P.[Tl]
InChIInChI=1S/C8H7NO6PS.Tl/c1-14-6-2-4(8(10)11)5(9(12)13)3-7(6)15-17-16;/h2-3,17H,1H3,(H,10,11);/q-1;
InChIKeyZJAGHMMQNHWKTO-UHFFFAOYSA-N
MW480.57 g/mol
LogP1.36
Rot. Bonds4

About CID 156673633

CID 156673633 (PubChem CID 156673633) has the molecular formula C8H7NO6PSTl- and a molecular weight of 480.57 g/mol.

Molecular Properties

Compound NameCID 156673633
PubChem CID156673633
Molecular FormulaC8H7NO6PSTl-
Molecular Weight480.57 g/mol
Exact Mass480.95
IUPAC Name—
SMILESCOc1cc(C(=O)O)c([N+](=O)[O-])cc1O[SH-]#P.[Tl]
InChIInChI=1S/C8H7NO6PS.Tl/c1-14-6-2-4(8(10)11)5(9(12)13)3-7(6)15-17-16;/h2-3,17H,1H3,(H,10,11);/q-1;
InChIKeyZJAGHMMQNHWKTO-UHFFFAOYSA-N
XLogP1.36
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid
CID 175208257
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
5-chloro-4-methoxy-2-nitrobenzoic acid
CID 21388739
5-methoxy-2-nitro-4-prop-2-enoxybenzoic acid
CID 10944934
4-cyclopentyloxy-5-methoxy-2-nitrobenzoic acid
CID 43311662
4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 90433166
4-[3-(dimethylamino)propoxy]-5-methoxy-2-nitrobenzoic acid
CID 114525458
5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid
CID 146673793
5-methoxy-2-nitro-4-(oxan-4-yloxy)benzoic acid
CID 63937650
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone
CID 112720386
5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzoic acid
CID 43311669

Frequently Asked Questions

What is the IUPAC name of CID 156673633?
The IUPAC name of CID 156673633 (CID 156673633) is not available.
What is the SMILES notation for CID 156673633?
The canonical SMILES for CID 156673633 is COc1cc(C(=O)O)c([N+](=O)[O-])cc1O[SH-]#P.[Tl].
What is the InChIKey of CID 156673633?
The InChIKey is ZJAGHMMQNHWKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO6PS.Tl/c1-14-6-2-4(8(10)11)5(9(12)13)3-7(6)15-17-16;/h2-3,17H,1H3,(H,10,11);/q-1;.
What are the key properties of CID 156673633?
CID 156673633 has a molecular weight of 480.57 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156673633 is sourced from PubChem (CID 156673633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).