2-bromo-4-[[2-[2-phenoxy-6-(2-sulfanylethyl)benzoyl]oxycarbonyl-3-(2-sulfanylethyl)phenoxy]methyl]benzoic acid

C32H27BrO7S2 — CID 87770446

IUPAC2-bromo-4-[[2-[2-phenoxy-6-(2-sulfanylethyl)benzoyl]oxycarbonyl-3-(2-sulfanylethyl)phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2cccc(CCS)c2C(=O)OC(=O)c2c(CCS)cccc2Oc2ccccc2)cc1Br
InChIInChI=1S/C32H27BrO7S2/c33-25-18-20(12-13-24(25)30(34)35)19-38-26-10-4-6-21(14-16-41)28(26)31(36)40-32(37)29-22(15-17-42)7-5-11-27(29)39-23-8-2-1-3-9-23/h1-13,18,41-42H,14-17,19H2,(H,34,35)
InChIKeyRUTBTKYRMRHRIF-UHFFFAOYSA-N
MW667.60 g/mol
LogP7.46
Rot. Bonds12

About 2-bromo-4-[[2-[2-phenoxy-6-(2-sulfanylethyl)benzoyl]oxycarbonyl-3-(2-sulfanylethyl)phenoxy]methyl]benzoic acid

2-bromo-4-[[2-[2-phenoxy-6-(2-sulfanylethyl)benzoyl]oxycarbonyl-3-(2-sulfanylethyl)phenoxy]methyl]benzoic acid (PubChem CID 87770446) has the molecular formula C32H27BrO7S2 and a molecular weight of 667.60 g/mol. Its IUPAC name is 2-bromo-4-[[2-[2-phenoxy-6-(2-sulfanylethyl)benzoyl]oxycarbonyl-3-(2-sulfanylethyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-4-[[2-[2-phenoxy-6-(2-sulfanylethyl)benzoyl]oxycarbonyl-3-(2-sulfanylethyl)phenoxy]methyl]benzoic acid
PubChem CID87770446
Molecular FormulaC32H27BrO7S2
Molecular Weight667.60 g/mol
Exact Mass666.04
IUPAC Name2-bromo-4-[[2-[2-phenoxy-6-(2-sulfanylethyl)benzoyl]oxycarbonyl-3-(2-sulfanylethyl)phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2cccc(CCS)c2C(=O)OC(=O)c2c(CCS)cccc2Oc2ccccc2)cc1Br
InChIInChI=1S/C32H27BrO7S2/c33-25-18-20(12-13-24(25)30(34)35)19-38-26-10-4-6-21(14-16-41)28(26)31(36)40-32(37)29-22(15-17-42)7-5-11-27(29)39-23-8-2-1-3-9-23/h1-13,18,41-42H,14-17,19H2,(H,34,35)
InChIKeyRUTBTKYRMRHRIF-UHFFFAOYSA-N
XLogP7.46
TPSA99.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.60
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromo-4-carboxyphenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid;2-phenoxy-6-(2-sulfanylethyl)benzoic acid
CID 87770445
2-[(3-bromophenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid
CID 10270297
2-bromo-4-(phenoxymethyl)benzoic acid
CID 117220284
CID 89207797
CID 89207797
2-(2-phenoxyphenyl)ethanethiol
CID 164663876
2-bromo-5-(phenoxymethyl)benzoic acid
CID 117221773
3,4-bis[(3-phenoxyphenyl)methoxy]phthalic acid
CID 139784070
2-bromo-4-naphthalen-1-yloxybenzoic acid
CID 107282441
3-[2-[[3-(4-bromophenoxy)phenyl]methoxy]phenyl]propanoic acid
CID 118642235
2-[[3-[(2-carboxyphenoxy)methyl]phenyl]methoxy]benzoic acid
CID 71356398
3-bromo-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid
CID 67659367
2-[(3-bromo-4-fluorophenyl)methoxy]-4-fluorobenzoic acid
CID 107014211

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[2-[2-phenoxy-6-(2-sulfanylethyl)benzoyl]oxycarbonyl-3-(2-sulfanylethyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 2-bromo-4-[[2-[2-phenoxy-6-(2-sulfanylethyl)benzoyl]oxycarbonyl-3-(2-sulfanylethyl)phenoxy]methyl]benzoic acid (CID 87770446) is 2-bromo-4-[[2-[2-phenoxy-6-(2-sulfanylethyl)benzoyl]oxycarbonyl-3-(2-sulfanylethyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 2-bromo-4-[[2-[2-phenoxy-6-(2-sulfanylethyl)benzoyl]oxycarbonyl-3-(2-sulfanylethyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 2-bromo-4-[[2-[2-phenoxy-6-(2-sulfanylethyl)benzoyl]oxycarbonyl-3-(2-sulfanylethyl)phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2cccc(CCS)c2C(=O)OC(=O)c2c(CCS)cccc2Oc2ccccc2)cc1Br.
What is the InChIKey of 2-bromo-4-[[2-[2-phenoxy-6-(2-sulfanylethyl)benzoyl]oxycarbonyl-3-(2-sulfanylethyl)phenoxy]methyl]benzoic acid?
The InChIKey is RUTBTKYRMRHRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27BrO7S2/c33-25-18-20(12-13-24(25)30(34)35)19-38-26-10-4-6-21(14-16-41)28(26)31(36)40-32(37)29-22(15-17-42)7-5-11-27(29)39-23-8-2-1-3-9-23/h1-13,18,41-42H,14-17,19H2,(H,34,35).
What are the key properties of 2-bromo-4-[[2-[2-phenoxy-6-(2-sulfanylethyl)benzoyl]oxycarbonyl-3-(2-sulfanylethyl)phenoxy]methyl]benzoic acid?
2-bromo-4-[[2-[2-phenoxy-6-(2-sulfanylethyl)benzoyl]oxycarbonyl-3-(2-sulfanylethyl)phenoxy]methyl]benzoic acid has a molecular weight of 667.60 g/mol, XLogP of 7.46, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[2-[2-phenoxy-6-(2-sulfanylethyl)benzoyl]oxycarbonyl-3-(2-sulfanylethyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 87770446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).