CID 170847652

C27H24Cl2Na2O4S — CID 170847652

IUPAC—
SMILESCC(C)(c1ccc(O)cc1)c1ccc(O)cc1.O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.[Na].[Na]
InChIInChI=1S/C15H16O2.C12H8Cl2O2S.2Na/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12;;/h3-10,16-17H,1-2H3;1-8H;;
InChIKeyFPKPJDOUKBRUBX-UHFFFAOYSA-N
MW561.44 g/mol
LogP6.49
Rot. Bonds4

About CID 170847652

CID 170847652 (PubChem CID 170847652) has the molecular formula C27H24Cl2Na2O4S and a molecular weight of 561.44 g/mol.

Molecular Properties

Compound NameCID 170847652
PubChem CID170847652
Molecular FormulaC27H24Cl2Na2O4S
Molecular Weight561.44 g/mol
Exact Mass560.06
IUPAC Name—
SMILESCC(C)(c1ccc(O)cc1)c1ccc(O)cc1.O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.[Na].[Na]
InChIInChI=1S/C15H16O2.C12H8Cl2O2S.2Na/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12;;/h3-10,16-17H,1-2H3;1-8H;;
InChIKeyFPKPJDOUKBRUBX-UHFFFAOYSA-N
XLogP6.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.44
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze CID 170847652 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[4-[4-(4-chlorophenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenol
CID 176913788
4-[2-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenol
CID 134487494
4-[4-(4-chlorophenyl)sulfonylphenyl]phenol
CID 10450227
disodium bisphenol-A
CID 66941220
4-[2-[4-[2-(4-hydroxyphenyl)(1,3-13C2)propan-2-yl]phenyl](1,3-13C2)propan-2-yl]phenol
CID 139024042
CID 70636806
CID 70636806
4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol
CID 634278
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;silver
CID 118588949
4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol;ethane
CID 91392325
dichloromethane;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 158726740
disodium;hydride;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 173033429
carbanide;tetrakis(4-[2-(4-hydroxyphenyl)propan-2-yl]phenol);tantalum
CID 20695639

Frequently Asked Questions

What is the IUPAC name of CID 170847652?
The IUPAC name of CID 170847652 (CID 170847652) is not available.
What is the SMILES notation for CID 170847652?
The canonical SMILES for CID 170847652 is CC(C)(c1ccc(O)cc1)c1ccc(O)cc1.O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.[Na].[Na].
What is the InChIKey of CID 170847652?
The InChIKey is FPKPJDOUKBRUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2.C12H8Cl2O2S.2Na/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12;;/h3-10,16-17H,1-2H3;1-8H;;.
What are the key properties of CID 170847652?
CID 170847652 has a molecular weight of 561.44 g/mol, XLogP of 6.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170847652 is sourced from PubChem (CID 170847652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).