9-fluoro-11,11-dihydroxy-6-oxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-2-sulfonyl chloride

C16H15ClFNO5S2 — CID 87720309

IUPAC9-fluoro-11,11-dihydroxy-6-oxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-2-sulfonyl chloride
SMILESCC(C)c1cc2c(cc1S(=O)(=O)Cl)S(O)(O)c1cc(F)ccc1C(=O)N2
InChIInChI=1S/C16H15ClFNO5S2/c1-8(2)11-6-12-15(7-14(11)26(17,23)24)25(21,22)13-5-9(18)3-4-10(13)16(20)19-12/h3-8,21-22H,1-2H3,(H,19,20)
InChIKeyOIDPRJCNBIURLH-UHFFFAOYSA-N
MW419.88 g/mol
LogP4.61
Rot. Bonds2

About 9-fluoro-11,11-dihydroxy-6-oxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-2-sulfonyl chloride

9-fluoro-11,11-dihydroxy-6-oxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-2-sulfonyl chloride (PubChem CID 87720309) has the molecular formula C16H15ClFNO5S2 and a molecular weight of 419.88 g/mol. Its IUPAC name is 9-fluoro-11,11-dihydroxy-6-oxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-2-sulfonyl chloride.

Molecular Properties

Compound Name9-fluoro-11,11-dihydroxy-6-oxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-2-sulfonyl chloride
PubChem CID87720309
Molecular FormulaC16H15ClFNO5S2
Molecular Weight419.88 g/mol
Exact Mass419.01
IUPAC Name9-fluoro-11,11-dihydroxy-6-oxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-2-sulfonyl chloride
SMILESCC(C)c1cc2c(cc1S(=O)(=O)Cl)S(O)(O)c1cc(F)ccc1C(=O)N2
InChIInChI=1S/C16H15ClFNO5S2/c1-8(2)11-6-12-15(7-14(11)26(17,23)24)25(21,22)13-5-9(18)3-4-10(13)16(20)19-12/h3-8,21-22H,1-2H3,(H,19,20)
InChIKeyOIDPRJCNBIURLH-UHFFFAOYSA-N
XLogP4.61
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.88
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-11,11-dihydroxy-6-oxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-2-sulfonyl chloride?
The IUPAC name of 9-fluoro-11,11-dihydroxy-6-oxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-2-sulfonyl chloride (CID 87720309) is 9-fluoro-11,11-dihydroxy-6-oxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-2-sulfonyl chloride.
What is the SMILES notation for 9-fluoro-11,11-dihydroxy-6-oxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-2-sulfonyl chloride?
The canonical SMILES for 9-fluoro-11,11-dihydroxy-6-oxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-2-sulfonyl chloride is CC(C)c1cc2c(cc1S(=O)(=O)Cl)S(O)(O)c1cc(F)ccc1C(=O)N2.
What is the InChIKey of 9-fluoro-11,11-dihydroxy-6-oxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-2-sulfonyl chloride?
The InChIKey is OIDPRJCNBIURLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO5S2/c1-8(2)11-6-12-15(7-14(11)26(17,23)24)25(21,22)13-5-9(18)3-4-10(13)16(20)19-12/h3-8,21-22H,1-2H3,(H,19,20).
What are the key properties of 9-fluoro-11,11-dihydroxy-6-oxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-2-sulfonyl chloride?
9-fluoro-11,11-dihydroxy-6-oxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-2-sulfonyl chloride has a molecular weight of 419.88 g/mol, XLogP of 4.61, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-11,11-dihydroxy-6-oxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-2-sulfonyl chloride is sourced from PubChem (CID 87720309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).