4-[2,4-dihydroxy-4-[4-(hydroxymethyl)phenyl]-3-phenylbutyl]sulfanylbenzoic acid

C24H24O5S — CID 4609935

IUPAC4-[2,4-dihydroxy-4-[4-(hydroxymethyl)phenyl]-3-phenylbutyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccc(SCC(O)C(c2ccccc2)C(O)c2ccc(CO)cc2)cc1
InChIInChI=1S/C24H24O5S/c25-14-16-6-8-18(9-7-16)23(27)22(17-4-2-1-3-5-17)21(26)15-30-20-12-10-19(11-13-20)24(28)29/h1-13,21-23,25-27H,14-15H2,(H,28,29)
InChIKeyVFHUPPGDUMOXQR-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.85
Rot. Bonds9

About 4-[2,4-dihydroxy-4-[4-(hydroxymethyl)phenyl]-3-phenylbutyl]sulfanylbenzoic acid

4-[2,4-dihydroxy-4-[4-(hydroxymethyl)phenyl]-3-phenylbutyl]sulfanylbenzoic acid (PubChem CID 4609935) has the molecular formula C24H24O5S and a molecular weight of 424.52 g/mol. Its IUPAC name is 4-[2,4-dihydroxy-4-[4-(hydroxymethyl)phenyl]-3-phenylbutyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-[2,4-dihydroxy-4-[4-(hydroxymethyl)phenyl]-3-phenylbutyl]sulfanylbenzoic acid
PubChem CID4609935
Molecular FormulaC24H24O5S
Molecular Weight424.52 g/mol
Exact Mass424.13
IUPAC Name4-[2,4-dihydroxy-4-[4-(hydroxymethyl)phenyl]-3-phenylbutyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccc(SCC(O)C(c2ccccc2)C(O)c2ccc(CO)cc2)cc1
InChIInChI=1S/C24H24O5S/c25-14-16-6-8-18(9-7-16)23(27)22(17-4-2-1-3-5-17)21(26)15-30-20-12-10-19(11-13-20)24(28)29/h1-13,21-23,25-27H,14-15H2,(H,28,29)
InChIKeyVFHUPPGDUMOXQR-UHFFFAOYSA-N
XLogP3.85
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2S,3S)-4-(azocan-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol
CID 6681499
benzoic acid;phenylmethanol
CID 175191007
4-(2-methylpropylsulfanyl)benzoic acid
CID 16793794
(1R,2S,3S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol
CID 6681508
6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]pyridine-3-carboxylic acid
CID 113374082
cyclopropane;4-(hydroxymethyl)benzoic acid
CID 67743038
(2R)-1-[4-(hydroxymethyl)phenyl]sulfanylpropan-2-ol
CID 106933440
4-(1-hydroxy-3-phenylprop-2-ynyl)benzoic acid
CID 19705966
4-(2-phenylsulfanylethyl)benzoic acid
CID 22986814
(1R,2S,3S)-4-(4,5-dichloroimidazol-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol
CID 6681506
4-(2-methylbutylsulfanyl)benzoic acid
CID 62105841
2-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]benzoic acid
CID 91016277

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dihydroxy-4-[4-(hydroxymethyl)phenyl]-3-phenylbutyl]sulfanylbenzoic acid?
The IUPAC name of 4-[2,4-dihydroxy-4-[4-(hydroxymethyl)phenyl]-3-phenylbutyl]sulfanylbenzoic acid (CID 4609935) is 4-[2,4-dihydroxy-4-[4-(hydroxymethyl)phenyl]-3-phenylbutyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-[2,4-dihydroxy-4-[4-(hydroxymethyl)phenyl]-3-phenylbutyl]sulfanylbenzoic acid?
The canonical SMILES for 4-[2,4-dihydroxy-4-[4-(hydroxymethyl)phenyl]-3-phenylbutyl]sulfanylbenzoic acid is O=C(O)c1ccc(SCC(O)C(c2ccccc2)C(O)c2ccc(CO)cc2)cc1.
What is the InChIKey of 4-[2,4-dihydroxy-4-[4-(hydroxymethyl)phenyl]-3-phenylbutyl]sulfanylbenzoic acid?
The InChIKey is VFHUPPGDUMOXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O5S/c25-14-16-6-8-18(9-7-16)23(27)22(17-4-2-1-3-5-17)21(26)15-30-20-12-10-19(11-13-20)24(28)29/h1-13,21-23,25-27H,14-15H2,(H,28,29).
What are the key properties of 4-[2,4-dihydroxy-4-[4-(hydroxymethyl)phenyl]-3-phenylbutyl]sulfanylbenzoic acid?
4-[2,4-dihydroxy-4-[4-(hydroxymethyl)phenyl]-3-phenylbutyl]sulfanylbenzoic acid has a molecular weight of 424.52 g/mol, XLogP of 3.85, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dihydroxy-4-[4-(hydroxymethyl)phenyl]-3-phenylbutyl]sulfanylbenzoic acid is sourced from PubChem (CID 4609935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).