(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(1,1-dihydroxy-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H23ClO7S — CID 66606997

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(1,1-dihydroxy-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(1,1-dihydroxy-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 66606997) has the molecular formula C21H23ClO7S and a molecular weight of 454.93 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(1,1-dihydroxy-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(1,1-dihydroxy-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 66606997
• Molecular Formula: C21H23ClO7S
• Molecular Weight: 454.93 g/mol
• Exact Mass: 454.09
• IUPAC Name: (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(1,1-dihydroxy-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OC[C@H]1O[C@@H](c2ccc(Cl)c(CC3=Cc4ccccc4S3(O)O)c2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C21H23ClO7S/c22-15-6-5-12(21-20(26)19(25)18(24)16(10-23)29-21)7-13(15)9-14-8-11-3-1-2-4-17(11)30(14,27)28/h1-8,16,18-21,23-28H,9-10H2/t16-,18-,19+,20-,21+/m1/s1
• InChIKey: SCPBVYKPNADVIZ-RQXATKFSSA-N
• XLogP: 2.56
• TPSA: 130.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.93
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(1,1-dihydroxy-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(1,1-dihydroxy-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 66606997) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(1,1-dihydroxy-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(1,1-dihydroxy-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(1,1-dihydroxy-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(Cl)c(CC3=Cc4ccccc4S3(O)O)c2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(1,1-dihydroxy-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is SCPBVYKPNADVIZ-RQXATKFSSA-N. The full InChI is InChI=1S/C21H23ClO7S/c22-15-6-5-12(21-20(26)19(25)18(24)16(10-23)29-21)7-13(15)9-14-8-11-3-1-2-4-17(11)30(14,27)28/h1-8,16,18-21,23-28H,9-10H2/t16-,18-,19+,20-,21+/m1/s1.

What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(1,1-dihydroxy-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(1,1-dihydroxy-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 454.93 g/mol, XLogP of 2.56, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(1,1-dihydroxy-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 66606997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).