2-[1-(2-carboxyphenyl)sulfinylethenylsulfinyl]benzoic acid

C16H12O6S2 — CID 87961640

IUPAC2-[1-(2-carboxyphenyl)sulfinylethenylsulfinyl]benzoic acid
SMILESC=C(S(=O)c1ccccc1C(=O)O)S(=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H12O6S2/c1-10(23(21)13-8-4-2-6-11(13)15(17)18)24(22)14-9-5-3-7-12(14)16(19)20/h2-9H,1H2,(H,17,18)(H,19,20)
InChIKeyOEHPIUDBZAVXKP-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.47
Rot. Bonds6

About 2-[1-(2-carboxyphenyl)sulfinylethenylsulfinyl]benzoic acid

2-[1-(2-carboxyphenyl)sulfinylethenylsulfinyl]benzoic acid (PubChem CID 87961640) has the molecular formula C16H12O6S2 and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-[1-(2-carboxyphenyl)sulfinylethenylsulfinyl]benzoic acid.

Molecular Properties

Compound Name2-[1-(2-carboxyphenyl)sulfinylethenylsulfinyl]benzoic acid
PubChem CID87961640
Molecular FormulaC16H12O6S2
Molecular Weight364.40 g/mol
Exact Mass364.01
IUPAC Name2-[1-(2-carboxyphenyl)sulfinylethenylsulfinyl]benzoic acid
SMILESC=C(S(=O)c1ccccc1C(=O)O)S(=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H12O6S2/c1-10(23(21)13-8-4-2-6-11(13)15(17)18)24(22)14-9-5-3-7-12(14)16(19)20/h2-9H,1H2,(H,17,18)(H,19,20)
InChIKeyOEHPIUDBZAVXKP-UHFFFAOYSA-N
XLogP2.47
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-carboxyphenyl)sulfinylbenzoic acid;manganese
CID 67782178
2-methoxysulfinylbenzoic acid
CID 19855526
formaldehyde;phthalic acid
CID 174659618
2-[(S)-butylsulfinyl]benzoic acid
CID 11009661
2-(1-hydroxyethenyl)benzoic acid
CID 157143248
2-(4-phenylbutylsulfinyl)benzoic acid
CID 114334376
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
barium(2+);hydride;phthalic acid
CID 173000011
bis(oxygen(2-));phthalic acid;titanium(4+)
CID 161084506
magnesium;hydride;phthalic acid
CID 173000994

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-carboxyphenyl)sulfinylethenylsulfinyl]benzoic acid?
The IUPAC name of 2-[1-(2-carboxyphenyl)sulfinylethenylsulfinyl]benzoic acid (CID 87961640) is 2-[1-(2-carboxyphenyl)sulfinylethenylsulfinyl]benzoic acid.
What is the SMILES notation for 2-[1-(2-carboxyphenyl)sulfinylethenylsulfinyl]benzoic acid?
The canonical SMILES for 2-[1-(2-carboxyphenyl)sulfinylethenylsulfinyl]benzoic acid is C=C(S(=O)c1ccccc1C(=O)O)S(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[1-(2-carboxyphenyl)sulfinylethenylsulfinyl]benzoic acid?
The InChIKey is OEHPIUDBZAVXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O6S2/c1-10(23(21)13-8-4-2-6-11(13)15(17)18)24(22)14-9-5-3-7-12(14)16(19)20/h2-9H,1H2,(H,17,18)(H,19,20).
What are the key properties of 2-[1-(2-carboxyphenyl)sulfinylethenylsulfinyl]benzoic acid?
2-[1-(2-carboxyphenyl)sulfinylethenylsulfinyl]benzoic acid has a molecular weight of 364.40 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-carboxyphenyl)sulfinylethenylsulfinyl]benzoic acid is sourced from PubChem (CID 87961640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).