Bisphenol A

C15H16O2 — CID 6623

IUPAC4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
SMILESCC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
InChIInChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
InChIKeyIISBACLAFKSPIT-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.30
Rot. Bonds2

About Bisphenol A

Bisphenol A (PubChem CID 6623) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol.

Molecular Properties

Compound NameBisphenol A
PubChem CID6623
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
SMILESCC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
InChIInChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
InChIKeyIISBACLAFKSPIT-UHFFFAOYSA-N
XLogP3.30
TPSA40.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity209

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-tert-Pentylphenol
CID 6643
P-Cresol
CID 2879
Diethylstilbestrol
CID 448537
2,4-Dimethylphenol
CID 7771
2-Naphthol
CID 8663
Tert-Butylhydroquinone
CID 16043
2,6-Di-tert-butyl-4-methylphenol
CID 31404
Dienestrol
CID 667476
(1,1'-Biphenyl)-2-ol
CID 7017
4-tert-Butylphenol
CID 7393
4-tert-Butylcatechol
CID 7381
Tyrosol
CID 10393

Frequently Asked Questions

What is the IUPAC name of Bisphenol A?
The IUPAC name of Bisphenol A (CID 6623) is 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol.
What is the SMILES notation for Bisphenol A?
The canonical SMILES for Bisphenol A is CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O.
What is the InChIKey of Bisphenol A?
The InChIKey is IISBACLAFKSPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3.
What are the key properties of Bisphenol A?
Bisphenol A has a molecular weight of 228.29 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Bisphenol A is sourced from PubChem (CID 6623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).