CID 163450270

C18H14Cl3N2O6S2+ — CID 163450270

IUPAC—
SMILESO=C(OCCOc1ccc(Cl)nc1)c1ccc(N[S+](=O)(O)c2cc(Cl)c(Cl)s2)cc1O
InChIInChI=1S/C18H13Cl3N2O6S2/c19-13-8-16(30-17(13)21)31(26,27)23-10-1-3-12(14(24)7-10)18(25)29-6-5-28-11-2-4-15(20)22-9-11/h1-4,7-9H,5-6H2,(H2-,23,24,25,26,27)/p+1
InChIKeyBFZVNPUZODETNR-UHFFFAOYSA-O
MW524.81 g/mol
LogP5.40
Rot. Bonds8

About CID 163450270

CID 163450270 (PubChem CID 163450270) has the molecular formula C18H14Cl3N2O6S2+ and a molecular weight of 524.81 g/mol.

Molecular Properties

Compound NameCID 163450270
PubChem CID163450270
Molecular FormulaC18H14Cl3N2O6S2+
Molecular Weight524.81 g/mol
Exact Mass522.94
IUPAC Name—
SMILESO=C(OCCOc1ccc(Cl)nc1)c1ccc(N[S+](=O)(O)c2cc(Cl)c(Cl)s2)cc1O
InChIInChI=1S/C18H13Cl3N2O6S2/c19-13-8-16(30-17(13)21)31(26,27)23-10-1-3-12(14(24)7-10)18(25)29-6-5-28-11-2-4-15(20)22-9-11/h1-4,7-9H,5-6H2,(H2-,23,24,25,26,27)/p+1
InChIKeyBFZVNPUZODETNR-UHFFFAOYSA-O
XLogP5.40
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.81
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

3-hydroxypropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate
CID 71610810
pentyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate
CID 130370031
hexyl 4-[(4,5-dichlorothiophen-2-yl)sulfanylamino]-2-hydroxybenzoate
CID 130370093
3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate
CID 71610538
2-(4-methoxyphenoxy)ethyl 2,4-dihydroxybenzoate
CID 2647186
2-(4-methoxyphenoxy)ethyl 5-chloro-2-hydroxybenzoate
CID 7787466
2-[(6-chloro-3-pyridinyl)oxy]ethanol
CID 22036297
methyl 2-[(6-chloro-3-pyridinyl)oxy]acetate
CID 86099194
2-methoxyethyl 2,5-dichloropyridine-4-carboxylate
CID 114929181
2-(4-sulfamoylphenoxy)ethyl 2-chloro-4,5-difluorobenzoate
CID 9229725
6-[(6-chloro-3-pyridinyl)oxy]hexan-1-ol
CID 103867951
2-(4-bromophenoxy)ethyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 3511092

Frequently Asked Questions

What is the IUPAC name of CID 163450270?
The IUPAC name of CID 163450270 (CID 163450270) is not available.
What is the SMILES notation for CID 163450270?
The canonical SMILES for CID 163450270 is O=C(OCCOc1ccc(Cl)nc1)c1ccc(N[S+](=O)(O)c2cc(Cl)c(Cl)s2)cc1O.
What is the InChIKey of CID 163450270?
The InChIKey is BFZVNPUZODETNR-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H13Cl3N2O6S2/c19-13-8-16(30-17(13)21)31(26,27)23-10-1-3-12(14(24)7-10)18(25)29-6-5-28-11-2-4-15(20)22-9-11/h1-4,7-9H,5-6H2,(H2-,23,24,25,26,27)/p+1.
What are the key properties of CID 163450270?
CID 163450270 has a molecular weight of 524.81 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163450270 is sourced from PubChem (CID 163450270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).