(2R)-4-(3-chloropropylsulfonyloxy)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid

C17H25ClO6S — CID 87365726

IUPAC(2R)-4-(3-chloropropylsulfonyloxy)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid
SMILESCC(C)(COS(=O)(=O)CCCCl)[C@@](C)(OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H25ClO6S/c1-16(2,13-24-25(21,22)11-7-10-18)17(3,15(19)20)23-12-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,19,20)/t17-/m0/s1
InChIKeyIVRWCCRGTMTZIW-KRWDZBQOSA-N
MW392.90 g/mol
LogP3.05
Rot. Bonds11

About (2R)-4-(3-chloropropylsulfonyloxy)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid

(2R)-4-(3-chloropropylsulfonyloxy)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid (PubChem CID 87365726) has the molecular formula C17H25ClO6S and a molecular weight of 392.90 g/mol. Its IUPAC name is (2R)-4-(3-chloropropylsulfonyloxy)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name(2R)-4-(3-chloropropylsulfonyloxy)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid
PubChem CID87365726
Molecular FormulaC17H25ClO6S
Molecular Weight392.90 g/mol
Exact Mass392.11
IUPAC Name(2R)-4-(3-chloropropylsulfonyloxy)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid
SMILESCC(C)(COS(=O)(=O)CCCCl)[C@@](C)(OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H25ClO6S/c1-16(2,13-24-25(21,22)11-7-10-18)17(3,15(19)20)23-12-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,19,20)/t17-/m0/s1
InChIKeyIVRWCCRGTMTZIW-KRWDZBQOSA-N
XLogP3.05
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.90
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid
CID 14683672
3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-phenylmethoxybutoxy]sulfonylpropane-1-sulfonic acid
CID 88862860
methyl (2R)-4-(3-azidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate
CID 86629022
bis[3-[(2-amino-3-phenylpropanoyl)amino]-2,2-dimethylpropyl] propane-1,3-disulfonate
CID 123495976
benzyl 3-(3-acetamidopropylsulfonyloxy)-2,2-diethoxypropanoate
CID 25226464
bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate
CID 88862891
2-methyl-2-phenylmethoxybutanoic acid
CID 14683642
alumane;benzyl hexadecane-1-sulfonate
CID 174278447
[(3S)-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate
CID 86628872
2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
2-phenylmethoxy-2-propan-2-ylpropanedioic acid
CID 21275279
(1-chloro-3-iodo-2-methylpropan-2-yl)oxymethylbenzene
CID 114772524

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-chloropropylsulfonyloxy)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid?
The IUPAC name of (2R)-4-(3-chloropropylsulfonyloxy)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid (CID 87365726) is (2R)-4-(3-chloropropylsulfonyloxy)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid.
What is the SMILES notation for (2R)-4-(3-chloropropylsulfonyloxy)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid?
The canonical SMILES for (2R)-4-(3-chloropropylsulfonyloxy)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid is CC(C)(COS(=O)(=O)CCCCl)[C@@](C)(OCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-4-(3-chloropropylsulfonyloxy)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid?
The InChIKey is IVRWCCRGTMTZIW-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H25ClO6S/c1-16(2,13-24-25(21,22)11-7-10-18)17(3,15(19)20)23-12-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,19,20)/t17-/m0/s1.
What are the key properties of (2R)-4-(3-chloropropylsulfonyloxy)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid?
(2R)-4-(3-chloropropylsulfonyloxy)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid has a molecular weight of 392.90 g/mol, XLogP of 3.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-chloropropylsulfonyloxy)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid is sourced from PubChem (CID 87365726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).