[3-carboxyoxy-5-(3-carboxyoxyphenyl)phenyl] hydrogen carbonate

C15H10O9 — CID 66768038

IUPAC[3-carboxyoxy-5-(3-carboxyoxyphenyl)phenyl] hydrogen carbonate
SMILESO=C(O)Oc1cccc(-c2cc(OC(=O)O)cc(OC(=O)O)c2)c1
InChIInChI=1S/C15H10O9/c16-13(17)22-10-3-1-2-8(4-10)9-5-11(23-14(18)19)7-12(6-9)24-15(20)21/h1-7H,(H,16,17)(H,18,19)(H,20,21)
InChIKeyWMHODKQVNGZQDA-UHFFFAOYSA-N
MW334.24 g/mol
LogP3.52
Rot. Bonds4

About [3-carboxyoxy-5-(3-carboxyoxyphenyl)phenyl] hydrogen carbonate

[3-carboxyoxy-5-(3-carboxyoxyphenyl)phenyl] hydrogen carbonate (PubChem CID 66768038) has the molecular formula C15H10O9 and a molecular weight of 334.24 g/mol. Its IUPAC name is [3-carboxyoxy-5-(3-carboxyoxyphenyl)phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-carboxyoxy-5-(3-carboxyoxyphenyl)phenyl] hydrogen carbonate
PubChem CID66768038
Molecular FormulaC15H10O9
Molecular Weight334.24 g/mol
Exact Mass334.03
IUPAC Name[3-carboxyoxy-5-(3-carboxyoxyphenyl)phenyl] hydrogen carbonate
SMILESO=C(O)Oc1cccc(-c2cc(OC(=O)O)cc(OC(=O)O)c2)c1
InChIInChI=1S/C15H10O9/c16-13(17)22-10-3-1-2-8(4-10)9-5-11(23-14(18)19)7-12(6-9)24-15(20)21/h1-7H,(H,16,17)(H,18,19)(H,20,21)
InChIKeyWMHODKQVNGZQDA-UHFFFAOYSA-N
XLogP3.52
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-phenylphenyl) N-propan-2-ylcarbamate
CID 11673293
(3-carboxyoxy-5-nitrophenyl) hydrogen carbonate
CID 54441745
[3-[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenyl] tert-butyl carbonate
CID 101082336
[3-(3-phenylbenzoyl)phenyl] acetate
CID 131863068
[3-(4-formylphenyl)phenyl] acetate
CID 86180211
phenyl hydrogen carbonate;sulfur dioxide
CID 67864453
[3-[3-(2-methylpropoxy)phenyl]phenyl] acetate
CID 91802880
[3-(6-methoxynaphthalen-2-yl)phenyl] acetate
CID 57307184
3-(3-hydroxyphenyl)phenol;[3-(3-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 160578050
phenol;phenyl hydrogen carbonate
CID 23470013
bis[3,5-bis(3,5-diphenoxyphenyl)phenyl]methanone
CID 58240025
(E)-2-amino-3-hydrazinyl-3-(3-phenylphenoxy)prop-2-enoic acid
CID 139448993

Frequently Asked Questions

What is the IUPAC name of [3-carboxyoxy-5-(3-carboxyoxyphenyl)phenyl] hydrogen carbonate?
The IUPAC name of [3-carboxyoxy-5-(3-carboxyoxyphenyl)phenyl] hydrogen carbonate (CID 66768038) is [3-carboxyoxy-5-(3-carboxyoxyphenyl)phenyl] hydrogen carbonate.
What is the SMILES notation for [3-carboxyoxy-5-(3-carboxyoxyphenyl)phenyl] hydrogen carbonate?
The canonical SMILES for [3-carboxyoxy-5-(3-carboxyoxyphenyl)phenyl] hydrogen carbonate is O=C(O)Oc1cccc(-c2cc(OC(=O)O)cc(OC(=O)O)c2)c1.
What is the InChIKey of [3-carboxyoxy-5-(3-carboxyoxyphenyl)phenyl] hydrogen carbonate?
The InChIKey is WMHODKQVNGZQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O9/c16-13(17)22-10-3-1-2-8(4-10)9-5-11(23-14(18)19)7-12(6-9)24-15(20)21/h1-7H,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of [3-carboxyoxy-5-(3-carboxyoxyphenyl)phenyl] hydrogen carbonate?
[3-carboxyoxy-5-(3-carboxyoxyphenyl)phenyl] hydrogen carbonate has a molecular weight of 334.24 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxyoxy-5-(3-carboxyoxyphenyl)phenyl] hydrogen carbonate is sourced from PubChem (CID 66768038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).