(3S)-4-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-hydroxybutane-1-sulfonic acid

C16H24O7S — CID 88683858

IUPAC(3S)-4-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-hydroxybutane-1-sulfonic acid
SMILESO=S(=O)(O)CC[C@H](O)COc1ccc(OCCOCC2CC2)cc1
InChIInChI=1S/C16H24O7S/c17-14(7-10-24(18,19)20)12-23-16-5-3-15(4-6-16)22-9-8-21-11-13-1-2-13/h3-6,13-14,17H,1-2,7-12H2,(H,18,19,20)/t14-/m0/s1
InChIKeyGTFUHKXXFFEMSJ-AWEZNQCLSA-N
MW360.43 g/mol
LogP1.51
Rot. Bonds12

About (3S)-4-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-hydroxybutane-1-sulfonic acid

(3S)-4-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-hydroxybutane-1-sulfonic acid (PubChem CID 88683858) has the molecular formula C16H24O7S and a molecular weight of 360.43 g/mol. Its IUPAC name is (3S)-4-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-hydroxybutane-1-sulfonic acid.

Molecular Properties

Compound Name(3S)-4-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-hydroxybutane-1-sulfonic acid
PubChem CID88683858
Molecular FormulaC16H24O7S
Molecular Weight360.43 g/mol
Exact Mass360.12
IUPAC Name(3S)-4-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-hydroxybutane-1-sulfonic acid
SMILESO=S(=O)(O)CC[C@H](O)COc1ccc(OCCOCC2CC2)cc1
InChIInChI=1S/C16H24O7S/c17-14(7-10-24(18,19)20)12-23-16-5-3-15(4-6-16)22-9-8-21-11-13-1-2-13/h3-6,13-14,17H,1-2,7-12H2,(H,18,19,20)/t14-/m0/s1
InChIKeyGTFUHKXXFFEMSJ-AWEZNQCLSA-N
XLogP1.51
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 14550295
[(2S)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 86308160
(E)-but-2-enedioic acid;bis(1-(tert-butylamino)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]propan-2-ol)
CID 6446626
3-hydroxy-4-naphthalen-2-yloxybutane-1-sulfonic acid
CID 90272213
1-[4-(aminomethyl)phenoxy]-3-(cyclopropylmethoxy)propan-2-ol
CID 43531580
1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-1-(propan-2-ylamino)propan-2-ol
CID 67900833
[(2R)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 36688098
[(2S)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 24849134
(2S)-1-(2-aminoethylamino)-3-[4-[2-[2-(cyclopropylmethoxy)ethoxy]ethyl]phenoxy]propan-2-ol
CID 54292131
acetic acid;1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 170341079
2-[4-[2-[2-[2-[2-[2-[4-(2-sulfoethylsulfonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonylethanesulfonic acid
CID 122471101
1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;propanoic acid
CID 170341089

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-hydroxybutane-1-sulfonic acid?
The IUPAC name of (3S)-4-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-hydroxybutane-1-sulfonic acid (CID 88683858) is (3S)-4-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-hydroxybutane-1-sulfonic acid.
What is the SMILES notation for (3S)-4-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-hydroxybutane-1-sulfonic acid?
The canonical SMILES for (3S)-4-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-hydroxybutane-1-sulfonic acid is O=S(=O)(O)CC[C@H](O)COc1ccc(OCCOCC2CC2)cc1.
What is the InChIKey of (3S)-4-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-hydroxybutane-1-sulfonic acid?
The InChIKey is GTFUHKXXFFEMSJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24O7S/c17-14(7-10-24(18,19)20)12-23-16-5-3-15(4-6-16)22-9-8-21-11-13-1-2-13/h3-6,13-14,17H,1-2,7-12H2,(H,18,19,20)/t14-/m0/s1.
What are the key properties of (3S)-4-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-hydroxybutane-1-sulfonic acid?
(3S)-4-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-hydroxybutane-1-sulfonic acid has a molecular weight of 360.43 g/mol, XLogP of 1.51, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-hydroxybutane-1-sulfonic acid is sourced from PubChem (CID 88683858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).