2-[(3-bromo-4-carboxyphenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid;2-phenoxy-6-(2-sulfanylethyl)benzoic acid

C32H29BrO8S2 — CID 87770445

IUPAC2-[(3-bromo-4-carboxyphenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid;2-phenoxy-6-(2-sulfanylethyl)benzoic acid
SMILESO=C(O)c1c(CCS)cccc1Oc1ccccc1.O=C(O)c1ccc(COc2cccc(CCS)c2C(=O)O)cc1Br
InChIInChI=1S/C17H15BrO5S.C15H14O3S/c18-13-8-10(4-5-12(13)16(19)20)9-23-14-3-1-2-11(6-7-24)15(14)17(21)22;16-15(17)14-11(9-10-19)5-4-8-13(14)18-12-6-2-1-3-7-12/h1-5,8,24H,6-7,9H2,(H,19,20)(H,21,22);1-8,19H,9-10H2,(H,16,17)
InChIKeyIHTCDTLOULAXSN-UHFFFAOYSA-N
MW685.61 g/mol
LogP7.55
Rot. Bonds12

About 2-[(3-bromo-4-carboxyphenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid;2-phenoxy-6-(2-sulfanylethyl)benzoic acid

2-[(3-bromo-4-carboxyphenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid;2-phenoxy-6-(2-sulfanylethyl)benzoic acid (PubChem CID 87770445) has the molecular formula C32H29BrO8S2 and a molecular weight of 685.61 g/mol. Its IUPAC name is 2-[(3-bromo-4-carboxyphenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid;2-phenoxy-6-(2-sulfanylethyl)benzoic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-carboxyphenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid;2-phenoxy-6-(2-sulfanylethyl)benzoic acid
PubChem CID87770445
Molecular FormulaC32H29BrO8S2
Molecular Weight685.61 g/mol
Exact Mass684.05
IUPAC Name2-[(3-bromo-4-carboxyphenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid;2-phenoxy-6-(2-sulfanylethyl)benzoic acid
SMILESO=C(O)c1c(CCS)cccc1Oc1ccccc1.O=C(O)c1ccc(COc2cccc(CCS)c2C(=O)O)cc1Br
InChIInChI=1S/C17H15BrO5S.C15H14O3S/c18-13-8-10(4-5-12(13)16(19)20)9-23-14-3-1-2-11(6-7-24)15(14)17(21)22;16-15(17)14-11(9-10-19)5-4-8-13(14)18-12-6-2-1-3-7-12/h1-5,8,24H,6-7,9H2,(H,19,20)(H,21,22);1-8,19H,9-10H2,(H,16,17)
InChIKeyIHTCDTLOULAXSN-UHFFFAOYSA-N
XLogP7.55
TPSA130.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.61
LogP ≤ 57.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-[[2-[2-phenoxy-6-(2-sulfanylethyl)benzoyl]oxycarbonyl-3-(2-sulfanylethyl)phenoxy]methyl]benzoic acid
CID 87770446
2-[(3-bromophenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid
CID 10270297
2-bromo-4-(phenoxymethyl)benzoic acid
CID 117220284
CID 89207797
CID 89207797
3,4-bis[(3-phenoxyphenyl)methoxy]phthalic acid
CID 139784070
2-(2-phenoxyphenyl)ethanethiol
CID 164663876
2-bromo-5-(phenoxymethyl)benzoic acid
CID 117221773
2-bromo-4-naphthalen-1-yloxybenzoic acid
CID 107282441
3-[2-[[3-(4-bromophenoxy)phenyl]methoxy]phenyl]propanoic acid
CID 118642235
2-[2-[(3-bromophenyl)methoxy]phenyl]acetic acid
CID 80742211
2-[[3-[(2-carboxyphenoxy)methyl]phenyl]methoxy]benzoic acid
CID 71356398
3-bromo-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid
CID 67659367

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-carboxyphenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid;2-phenoxy-6-(2-sulfanylethyl)benzoic acid?
The IUPAC name of 2-[(3-bromo-4-carboxyphenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid;2-phenoxy-6-(2-sulfanylethyl)benzoic acid (CID 87770445) is 2-[(3-bromo-4-carboxyphenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid;2-phenoxy-6-(2-sulfanylethyl)benzoic acid.
What is the SMILES notation for 2-[(3-bromo-4-carboxyphenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid;2-phenoxy-6-(2-sulfanylethyl)benzoic acid?
The canonical SMILES for 2-[(3-bromo-4-carboxyphenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid;2-phenoxy-6-(2-sulfanylethyl)benzoic acid is O=C(O)c1c(CCS)cccc1Oc1ccccc1.O=C(O)c1ccc(COc2cccc(CCS)c2C(=O)O)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-carboxyphenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid;2-phenoxy-6-(2-sulfanylethyl)benzoic acid?
The InChIKey is IHTCDTLOULAXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO5S.C15H14O3S/c18-13-8-10(4-5-12(13)16(19)20)9-23-14-3-1-2-11(6-7-24)15(14)17(21)22;16-15(17)14-11(9-10-19)5-4-8-13(14)18-12-6-2-1-3-7-12/h1-5,8,24H,6-7,9H2,(H,19,20)(H,21,22);1-8,19H,9-10H2,(H,16,17).
What are the key properties of 2-[(3-bromo-4-carboxyphenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid;2-phenoxy-6-(2-sulfanylethyl)benzoic acid?
2-[(3-bromo-4-carboxyphenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid;2-phenoxy-6-(2-sulfanylethyl)benzoic acid has a molecular weight of 685.61 g/mol, XLogP of 7.55, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-carboxyphenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid;2-phenoxy-6-(2-sulfanylethyl)benzoic acid is sourced from PubChem (CID 87770445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).