2-[4-chloro-2-[3-(3-hydroxypropylsulfonyl)phenyl]phenoxy]acetic acid

C17H17ClO6S — CID 70673272

IUPAC2-[4-chloro-2-[3-(3-hydroxypropylsulfonyl)phenyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1-c1cccc(S(=O)(=O)CCCO)c1
InChIInChI=1S/C17H17ClO6S/c18-13-5-6-16(24-11-17(20)21)15(10-13)12-3-1-4-14(9-12)25(22,23)8-2-7-19/h1,3-6,9-10,19H,2,7-8,11H2,(H,20,21)
InChIKeyMJPIVIIELMQLPV-UHFFFAOYSA-N
MW384.84 g/mol
LogP2.63
Rot. Bonds8

About 2-[4-chloro-2-[3-(3-hydroxypropylsulfonyl)phenyl]phenoxy]acetic acid

2-[4-chloro-2-[3-(3-hydroxypropylsulfonyl)phenyl]phenoxy]acetic acid (PubChem CID 70673272) has the molecular formula C17H17ClO6S and a molecular weight of 384.84 g/mol. Its IUPAC name is 2-[4-chloro-2-[3-(3-hydroxypropylsulfonyl)phenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[3-(3-hydroxypropylsulfonyl)phenyl]phenoxy]acetic acid
PubChem CID70673272
Molecular FormulaC17H17ClO6S
Molecular Weight384.84 g/mol
Exact Mass384.04
IUPAC Name2-[4-chloro-2-[3-(3-hydroxypropylsulfonyl)phenyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1-c1cccc(S(=O)(=O)CCCO)c1
InChIInChI=1S/C17H17ClO6S/c18-13-5-6-16(24-11-17(20)21)15(10-13)12-3-1-4-14(9-12)25(22,23)8-2-7-19/h1,3-6,9-10,19H,2,7-8,11H2,(H,20,21)
InChIKeyMJPIVIIELMQLPV-UHFFFAOYSA-N
XLogP2.63
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[3-(3-hydroxypropylsulfonyl)phenyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[3-(3-hydroxypropylsulfonyl)phenyl]phenoxy]acetic acid (CID 70673272) is 2-[4-chloro-2-[3-(3-hydroxypropylsulfonyl)phenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[3-(3-hydroxypropylsulfonyl)phenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[3-(3-hydroxypropylsulfonyl)phenyl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1-c1cccc(S(=O)(=O)CCCO)c1.
What is the InChIKey of 2-[4-chloro-2-[3-(3-hydroxypropylsulfonyl)phenyl]phenoxy]acetic acid?
The InChIKey is MJPIVIIELMQLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO6S/c18-13-5-6-16(24-11-17(20)21)15(10-13)12-3-1-4-14(9-12)25(22,23)8-2-7-19/h1,3-6,9-10,19H,2,7-8,11H2,(H,20,21).
What are the key properties of 2-[4-chloro-2-[3-(3-hydroxypropylsulfonyl)phenyl]phenoxy]acetic acid?
2-[4-chloro-2-[3-(3-hydroxypropylsulfonyl)phenyl]phenoxy]acetic acid has a molecular weight of 384.84 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[3-(3-hydroxypropylsulfonyl)phenyl]phenoxy]acetic acid is sourced from PubChem (CID 70673272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).