5-(3-benzhydryloxycarbonyl-4-methoxyphenyl)sulfanyl-2-methoxybenzoic acid

C29H24O6S — CID 10720199

IUPAC5-(3-benzhydryloxycarbonyl-4-methoxyphenyl)sulfanyl-2-methoxybenzoic acid
SMILESCOc1ccc(Sc2ccc(OC)c(C(=O)OC(c3ccccc3)c3ccccc3)c2)cc1C(=O)O
InChIInChI=1S/C29H24O6S/c1-33-25-15-13-21(17-23(25)28(30)31)36-22-14-16-26(34-2)24(18-22)29(32)35-27(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-18,27H,1-2H3,(H,30,31)
InChIKeyBGIVGQNFLYIVOL-UHFFFAOYSA-N
MW500.57 g/mol
LogP6.50
Rot. Bonds9

About 5-(3-benzhydryloxycarbonyl-4-methoxyphenyl)sulfanyl-2-methoxybenzoic acid

5-(3-benzhydryloxycarbonyl-4-methoxyphenyl)sulfanyl-2-methoxybenzoic acid (PubChem CID 10720199) has the molecular formula C29H24O6S and a molecular weight of 500.57 g/mol. Its IUPAC name is 5-(3-benzhydryloxycarbonyl-4-methoxyphenyl)sulfanyl-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-(3-benzhydryloxycarbonyl-4-methoxyphenyl)sulfanyl-2-methoxybenzoic acid
PubChem CID10720199
Molecular FormulaC29H24O6S
Molecular Weight500.57 g/mol
Exact Mass500.13
IUPAC Name5-(3-benzhydryloxycarbonyl-4-methoxyphenyl)sulfanyl-2-methoxybenzoic acid
SMILESCOc1ccc(Sc2ccc(OC)c(C(=O)OC(c3ccccc3)c3ccccc3)c2)cc1C(=O)O
InChIInChI=1S/C29H24O6S/c1-33-25-15-13-21(17-23(25)28(30)31)36-22-14-16-26(34-2)24(18-22)29(32)35-27(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-18,27H,1-2H3,(H,30,31)
InChIKeyBGIVGQNFLYIVOL-UHFFFAOYSA-N
XLogP6.50
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-ethylsulfanyl-2-methoxybenzoic acid;methanamine
CID 166157652
5-(3-carbonochloridoyl-4-methoxyphenyl)sulfanyl-2-methoxybenzoyl chloride
CID 10714255
4-(4-bromophenyl)sulfanyl-2-methoxybenzoic acid
CID 91877289
2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid
CID 82052354
methyl 2-methoxy-5-(4-nitrophenyl)sulfanylbenzoate
CID 91878933
[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 2,5-dimethoxybenzoate
CID 7716217
5-(1-aminoethyl)-2-methoxybenzoic acid
CID 105448790
[(1R)-2-oxo-1,2-diphenylethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2347509
4-(4-aminophenyl)sulfanyl-2-methoxybenzoic acid
CID 91880013
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 7698906
5-ethyl-2-methoxybenzoic acid
CID 20721149
(2-oxo-1-phenyl-2-piperidin-1-ylethyl) 2,4,5-trimethoxybenzoate
CID 18198886

Frequently Asked Questions

What is the IUPAC name of 5-(3-benzhydryloxycarbonyl-4-methoxyphenyl)sulfanyl-2-methoxybenzoic acid?
The IUPAC name of 5-(3-benzhydryloxycarbonyl-4-methoxyphenyl)sulfanyl-2-methoxybenzoic acid (CID 10720199) is 5-(3-benzhydryloxycarbonyl-4-methoxyphenyl)sulfanyl-2-methoxybenzoic acid.
What is the SMILES notation for 5-(3-benzhydryloxycarbonyl-4-methoxyphenyl)sulfanyl-2-methoxybenzoic acid?
The canonical SMILES for 5-(3-benzhydryloxycarbonyl-4-methoxyphenyl)sulfanyl-2-methoxybenzoic acid is COc1ccc(Sc2ccc(OC)c(C(=O)OC(c3ccccc3)c3ccccc3)c2)cc1C(=O)O.
What is the InChIKey of 5-(3-benzhydryloxycarbonyl-4-methoxyphenyl)sulfanyl-2-methoxybenzoic acid?
The InChIKey is BGIVGQNFLYIVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O6S/c1-33-25-15-13-21(17-23(25)28(30)31)36-22-14-16-26(34-2)24(18-22)29(32)35-27(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-18,27H,1-2H3,(H,30,31).
What are the key properties of 5-(3-benzhydryloxycarbonyl-4-methoxyphenyl)sulfanyl-2-methoxybenzoic acid?
5-(3-benzhydryloxycarbonyl-4-methoxyphenyl)sulfanyl-2-methoxybenzoic acid has a molecular weight of 500.57 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-benzhydryloxycarbonyl-4-methoxyphenyl)sulfanyl-2-methoxybenzoic acid is sourced from PubChem (CID 10720199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).