(2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propanoic acid

C13H16O7S — CID 175739114

IUPAC(2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propanoic acid
SMILESO=C(O)[C@@H](O)COc1cccc(S(=O)(=O)C2(CO)CC2)c1
InChIInChI=1S/C13H16O7S/c14-8-13(4-5-13)21(18,19)10-3-1-2-9(6-10)20-7-11(15)12(16)17/h1-3,6,11,14-15H,4-5,7-8H2,(H,16,17)/t11-/m0/s1
InChIKeyWSTNAVJLQWDVRW-NSHDSACASA-N
MW316.33 g/mol
LogP-0.19
Rot. Bonds7

About (2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propanoic acid

(2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propanoic acid (PubChem CID 175739114) has the molecular formula C13H16O7S and a molecular weight of 316.33 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propanoic acid
PubChem CID175739114
Molecular FormulaC13H16O7S
Molecular Weight316.33 g/mol
Exact Mass316.06
IUPAC Name(2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propanoic acid
SMILESO=C(O)[C@@H](O)COc1cccc(S(=O)(=O)C2(CO)CC2)c1
InChIInChI=1S/C13H16O7S/c14-8-13(4-5-13)21(18,19)10-3-1-2-9(6-10)20-7-11(15)12(16)17/h1-3,6,11,14-15H,4-5,7-8H2,(H,16,17)/t11-/m0/s1
InChIKeyWSTNAVJLQWDVRW-NSHDSACASA-N
XLogP-0.19
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 139485594
[1-(3-methylphenyl)sulfonylcyclopropyl]methanol
CID 115035637
2-hydroxy-3-(3-methoxyphenoxy)propanoic acid
CID 105465737
2-hydroxy-3-phenoxypropanoic acid
CID 67592895
1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]-3-[[(3R)-8-pyridin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
CID 139485782
3-[1-(hydroxymethyl)cyclopentyl]sulfonylphenol
CID 115047800
(2S)-1-[[(3S)-8-(3-bromo-4-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol
CID 139486378
(2S)-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
CID 139485710
(2S)-4-[(3S)-8-[3-[4-(2-aminoethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]butan-2-ol
CID 147539630
[(3S)-8-(5-bromo-2-ethoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[(2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]carbamate
CID 153303647
(2S)-4-[(3R)-8-[3-[4-(1-aminocyclopropyl)phenyl]-4-fluorophenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]butan-2-ol
CID 147869378
3-[(2S)-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 175061321

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propanoic acid (CID 175739114) is (2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propanoic acid is O=C(O)[C@@H](O)COc1cccc(S(=O)(=O)C2(CO)CC2)c1.
What is the InChIKey of (2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propanoic acid?
The InChIKey is WSTNAVJLQWDVRW-NSHDSACASA-N. The full InChI is InChI=1S/C13H16O7S/c14-8-13(4-5-13)21(18,19)10-3-1-2-9(6-10)20-7-11(15)12(16)17/h1-3,6,11,14-15H,4-5,7-8H2,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propanoic acid?
(2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propanoic acid has a molecular weight of 316.33 g/mol, XLogP of -0.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propanoic acid is sourced from PubChem (CID 175739114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).