4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen

C16H14O8S — CID 175195962

IUPAC4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen
SMILESO=C(O)c1ccc(Sc2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O.[H][H].[H][H]
InChIInChI=1S/C16H10O8S.2H2/c17-13(18)9-3-1-7(5-11(9)15(21)22)25-8-2-4-10(14(19)20)12(6-8)16(23)24;;/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);2*1H
InChIKeyJPWJPEKFZHZAHX-UHFFFAOYSA-N
MW366.35 g/mol
LogP3.12
Rot. Bonds6

About 4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen

4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen (PubChem CID 175195962) has the molecular formula C16H14O8S and a molecular weight of 366.35 g/mol. Its IUPAC name is 4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen.

Molecular Properties

Compound Name4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen
PubChem CID175195962
Molecular FormulaC16H14O8S
Molecular Weight366.35 g/mol
Exact Mass366.04
IUPAC Name4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen
SMILESO=C(O)c1ccc(Sc2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O.[H][H].[H][H]
InChIInChI=1S/C16H10O8S.2H2/c17-13(18)9-3-1-7(5-11(9)15(21)22)25-8-2-4-10(14(19)20)12(6-8)16(23)24;;/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);2*1H
InChIKeyJPWJPEKFZHZAHX-UHFFFAOYSA-N
XLogP3.12
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetyl-4-(3-acetyl-4-carboxyphenyl)sulfanylbenzoic acid
CID 139637817
4-(4-cyanophenyl)sulfanylphthalic acid
CID 91878236
2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid
CID 22061775
4-[2-(3,4-dicarboxyphenyl)sulfanylethylsulfanyl]phthalic acid
CID 21273771
4-tert-butylsulfanylphthalic acid
CID 59058010
2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878764
2-methoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91879038
4-[3-[3-(3,4-dicarboxyphenoxy)phenyl]sulfanylphenoxy]phthalic acid
CID 18419929
3-[4-[4-(3,4-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid
CID 21434752
2-amino-5-(4-bromophenyl)sulfanylbenzoic acid
CID 60986687
2-amino-5-(4-iodophenyl)sulfanylbenzoic acid
CID 91879941
2-chloro-4-(4-hydroxyphenyl)sulfanylbenzoic acid
CID 91879664

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen?
The IUPAC name of 4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen (CID 175195962) is 4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen.
What is the SMILES notation for 4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen?
The canonical SMILES for 4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen is O=C(O)c1ccc(Sc2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O.[H][H].[H][H].
What is the InChIKey of 4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen?
The InChIKey is JPWJPEKFZHZAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O8S.2H2/c17-13(18)9-3-1-7(5-11(9)15(21)22)25-8-2-4-10(14(19)20)12(6-8)16(23)24;;/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);2*1H.
What are the key properties of 4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen?
4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen has a molecular weight of 366.35 g/mol, XLogP of 3.12, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen is sourced from PubChem (CID 175195962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).