2-(7-fluoro-5,5,10,10-tetraoxothianthren-2-yl)propanoic acid

C15H11FO6S2 — CID 54323540

IUPAC2-(7-fluoro-5,5,10,10-tetraoxothianthren-2-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)S(=O)(=O)c1ccc(F)cc1S2(=O)=O
InChIInChI=1S/C15H11FO6S2/c1-8(15(17)18)9-2-4-11-13(6-9)23(19,20)12-5-3-10(16)7-14(12)24(11,21)22/h2-8H,1H3,(H,17,18)
InChIKeySTICBEJWVAKIAV-UHFFFAOYSA-N
MW370.38 g/mol
LogP1.99
Rot. Bonds2

About 2-(7-fluoro-5,5,10,10-tetraoxothianthren-2-yl)propanoic acid

2-(7-fluoro-5,5,10,10-tetraoxothianthren-2-yl)propanoic acid (PubChem CID 54323540) has the molecular formula C15H11FO6S2 and a molecular weight of 370.38 g/mol. Its IUPAC name is 2-(7-fluoro-5,5,10,10-tetraoxothianthren-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(7-fluoro-5,5,10,10-tetraoxothianthren-2-yl)propanoic acid
PubChem CID54323540
Molecular FormulaC15H11FO6S2
Molecular Weight370.38 g/mol
Exact Mass370.00
IUPAC Name2-(7-fluoro-5,5,10,10-tetraoxothianthren-2-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)S(=O)(=O)c1ccc(F)cc1S2(=O)=O
InChIInChI=1S/C15H11FO6S2/c1-8(15(17)18)9-2-4-11-13(6-9)23(19,20)12-5-3-10(16)7-14(12)24(11,21)22/h2-8H,1H3,(H,17,18)
InChIKeySTICBEJWVAKIAV-UHFFFAOYSA-N
XLogP1.99
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2-(6-bromo-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid
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CID 92983104
2-(3,4-dihydroxyphenyl)propanoic acid
CID 20848968
2-(5-fluoro-2-methoxyphenyl)propanoic acid
CID 79002336
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CID 84669259

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-5,5,10,10-tetraoxothianthren-2-yl)propanoic acid?
The IUPAC name of 2-(7-fluoro-5,5,10,10-tetraoxothianthren-2-yl)propanoic acid (CID 54323540) is 2-(7-fluoro-5,5,10,10-tetraoxothianthren-2-yl)propanoic acid.
What is the SMILES notation for 2-(7-fluoro-5,5,10,10-tetraoxothianthren-2-yl)propanoic acid?
The canonical SMILES for 2-(7-fluoro-5,5,10,10-tetraoxothianthren-2-yl)propanoic acid is CC(C(=O)O)c1ccc2c(c1)S(=O)(=O)c1ccc(F)cc1S2(=O)=O.
What is the InChIKey of 2-(7-fluoro-5,5,10,10-tetraoxothianthren-2-yl)propanoic acid?
The InChIKey is STICBEJWVAKIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FO6S2/c1-8(15(17)18)9-2-4-11-13(6-9)23(19,20)12-5-3-10(16)7-14(12)24(11,21)22/h2-8H,1H3,(H,17,18).
What are the key properties of 2-(7-fluoro-5,5,10,10-tetraoxothianthren-2-yl)propanoic acid?
2-(7-fluoro-5,5,10,10-tetraoxothianthren-2-yl)propanoic acid has a molecular weight of 370.38 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-5,5,10,10-tetraoxothianthren-2-yl)propanoic acid is sourced from PubChem (CID 54323540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).